Entering Link 1 = C:\G03W\l1.exe PID= 4636. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\rks08\mod3\New folder\ETHENEOPT.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.02239 0.85821 0. H -2.66572 1.36261 0.87365 H -2.66572 1.36261 -0.87365 C -2.50907 -0.59372 0. H -1.43907 -0.59374 0. H -2.86574 -1.09812 0.87365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0002 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022388 0.858209 0.000000 2 1 0 -2.665715 1.362607 0.873652 3 1 0 -2.665715 1.362607 -0.873652 4 6 0 -2.509073 -0.593723 0.000000 5 1 0 -1.439073 -0.593736 -0.000003 6 1 0 -2.865744 -1.098121 0.873653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468844 1.070000 0.000000 6 H 2.148263 2.468844 3.024610 1.070000 1.747303 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.770000 -0.109206 2 1 0 0.504404 -1.126666 0.764444 3 1 0 -1.008806 -1.126666 -0.109205 4 6 0 0.000000 0.770000 -0.109206 5 1 0 -0.504404 1.126666 0.764444 6 1 0 1.008806 1.126666 -0.109205 --------------------------------------------------------------------- Rotational constants (GHZ): 129.1155556 24.2358827 23.0651094 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.7758136804 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.728D+00 DiagD=T ESCF= 7.244875 Diff= 0.291D+01 RMSDP= 0.408D+00. It= 2 PL= 0.596D-01 DiagD=T ESCF= 5.059938 Diff=-0.218D+01 RMSDP= 0.114D-01. It= 3 PL= 0.164D-01 DiagD=F ESCF= 4.898203 Diff=-0.162D+00 RMSDP= 0.488D-02. It= 4 PL= 0.274D-02 DiagD=F ESCF= 4.876735 Diff=-0.215D-01 RMSDP= 0.587D-03. It= 5 PL= 0.135D-02 DiagD=F ESCF= 4.882327 Diff= 0.559D-02 RMSDP= 0.300D-03. 3-point extrapolation. It= 6 PL= 0.666D-03 DiagD=F ESCF= 4.882255 Diff=-0.720D-04 RMSDP= 0.304D-03. It= 7 PL= 0.414D-01 DiagD=F ESCF= 4.786703 Diff=-0.956D-01 RMSDP= 0.938D-02. It= 8 PL= 0.206D-01 DiagD=F ESCF= 4.907047 Diff= 0.120D+00 RMSDP= 0.477D-02. It= 9 PL= 0.103D-01 DiagD=F ESCF= 4.888968 Diff=-0.181D-01 RMSDP= 0.501D-02. It= 10 PL= 0.956D-04 DiagD=F ESCF= 4.875743 Diff=-0.132D-01 RMSDP= 0.167D-03. It= 11 PL= 0.905D-04 DiagD=F ESCF= 4.882238 Diff= 0.650D-02 RMSDP= 0.879D-04. It= 12 PL= 0.466D-04 DiagD=F ESCF= 4.882232 Diff=-0.603D-05 RMSDP= 0.969D-04. It= 13 PL= 0.907D-05 DiagD=F ESCF= 4.882227 Diff=-0.482D-05 RMSDP= 0.357D-05. It= 14 PL= 0.434D-05 DiagD=F ESCF= 4.882229 Diff= 0.241D-05 RMSDP= 0.188D-05. It= 15 PL= 0.201D-05 DiagD=F ESCF= 4.882229 Diff=-0.281D-08 RMSDP= 0.183D-05. It= 16 PL= 0.152D-06 DiagD=F ESCF= 4.882229 Diff=-0.182D-08 RMSDP= 0.140D-06. It= 17 PL= 0.924D-07 DiagD=F ESCF= 4.882229 Diff= 0.788D-09 RMSDP= 0.775D-07. Energy= 0.179422132526 NIter= 18. Dipole moment= 0.000000 0.000000 0.641852 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16088 -0.82115 -0.54118 -0.50634 -0.46547 Alpha occ. eigenvalues -- -0.31591 Alpha virt. eigenvalues -- -0.03497 0.15996 0.16874 0.17001 0.17524 Alpha virt. eigenvalues -- 0.19200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.228989 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.849292 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.921718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.228989 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849292 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.921718 Mulliken atomic charges: 1 1 C -0.228989 2 H 0.150708 3 H 0.078282 4 C -0.228989 5 H 0.150708 6 H 0.078282 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.102097193 -0.146073883 -0.025193688 2 1 -0.041996041 0.011126026 0.033301573 3 1 -0.007920734 0.014607689 -0.023842514 4 6 -0.055394781 0.162585042 0.053792754 5 1 0.018436168 -0.019455377 -0.047728887 6 1 -0.015221804 -0.022789496 0.009670762 ------------------------------------------------------------------- Cartesian Forces: Max 0.162585042 RMS 0.063453550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.130851163 RMS 0.048904539 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 4.57583928D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.279 Iteration 1 RMS(Cart)= 0.06854677 RMS(Int)= 0.02297516 Iteration 2 RMS(Cart)= 0.02172384 RMS(Int)= 0.00413844 Iteration 3 RMS(Cart)= 0.00060609 RMS(Int)= 0.00409294 Iteration 4 RMS(Cart)= 0.00000331 RMS(Int)= 0.00409294 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00409294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01844 0.00000 0.01175 0.01175 2.03376 R2 2.02201 0.02371 0.00000 0.01139 0.01139 2.03340 R3 2.91018 -0.13085 0.00000 -0.13183 -0.13183 2.77835 R4 2.02201 0.01844 0.00000 0.01175 0.01175 2.03376 R5 2.02201 0.02371 0.00000 0.01139 0.01139 2.03340 A1 1.91063 0.02560 0.00000 0.07555 0.06960 1.98023 A2 1.91063 0.05214 0.00000 0.05587 0.05197 1.96261 A3 1.91063 0.03105 0.00000 0.07908 0.07523 1.98587 A4 1.91063 0.05214 0.00000 0.05587 0.05197 1.96261 A5 1.91063 0.03105 0.00000 0.07908 0.07523 1.98587 A6 1.91063 0.02560 0.00000 0.07555 0.06960 1.98023 D1 -1.04720 -0.07619 0.00000 -0.30000 -0.30831 -1.35551 D2 1.04720 0.00611 0.00000 -0.12483 -0.12068 0.92652 D3 1.04720 0.00611 0.00000 -0.12483 -0.12068 0.92652 Item Value Threshold Converged? Maximum Force 0.130851 0.000450 NO RMS Force 0.048905 0.000300 NO Maximum Displacement 0.174735 0.001800 NO RMS Displacement 0.086888 0.001200 NO Predicted change in Energy=-4.905849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959616 0.842670 -0.005677 2 1 0 -2.758181 1.378092 0.905913 3 1 0 -2.644424 1.368581 -0.889933 4 6 0 -2.500108 -0.552822 0.049606 5 1 0 -1.436255 -0.640914 -0.087162 6 1 0 -2.869124 -1.097762 0.900902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076219 0.000000 3 H 1.076028 1.799470 0.000000 4 C 1.470238 2.127978 2.143676 0.000000 5 H 2.127978 2.609612 2.478343 1.076219 0.000000 6 H 2.143676 2.478343 3.056211 1.076028 1.799470 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735119 -0.092733 2 1 0 -0.623701 1.146087 0.682090 3 1 0 0.984109 1.169032 -0.125694 4 6 0 0.000000 -0.735119 -0.092733 5 1 0 0.623701 -1.146087 0.682090 6 1 0 -0.984109 -1.169032 -0.125694 --------------------------------------------------------------------- Rotational constants (GHZ): 132.3137641 25.8459250 23.9424885 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.9820841483 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (A) (B) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.747D+00 DiagD=T ESCF= 44.917404 Diff= 0.406D+02 RMSDP= 0.408D+00. It= 2 PL= 0.361D-01 DiagD=T ESCF= 12.030769 Diff=-0.329D+02 RMSDP= 0.735D-01. It= 3 PL= 0.405D-01 DiagD=F ESCF= 8.410753 Diff=-0.362D+01 RMSDP= 0.125D+00. It= 4 PL= 0.284D-01 DiagD=F ESCF= 2.372171 Diff=-0.604D+01 RMSDP= 0.325D-01. It= 5 PL= 0.135D-01 DiagD=F ESCF= 6.467415 Diff= 0.410D+01 RMSDP= 0.737D-02. It= 6 PL= 0.603D-02 DiagD=F ESCF= 6.431755 Diff=-0.357D-01 RMSDP= 0.675D-02. It= 7 PL= 0.846D-03 DiagD=F ESCF= 6.411459 Diff=-0.203D-01 RMSDP= 0.114D-02. It= 8 PL= 0.387D-03 DiagD=F ESCF= 6.420535 Diff= 0.908D-02 RMSDP= 0.345D-03. It= 9 PL= 0.225D-03 DiagD=F ESCF= 6.420448 Diff=-0.871D-04 RMSDP= 0.387D-03. It= 10 PL= 0.756D-04 DiagD=F ESCF= 6.420377 Diff=-0.711D-04 RMSDP= 0.647D-04. It= 11 PL= 0.257D-04 DiagD=F ESCF= 6.420410 Diff= 0.338D-04 RMSDP= 0.183D-04. It= 12 PL= 0.120D-04 DiagD=F ESCF= 6.420410 Diff=-0.209D-06 RMSDP= 0.218D-04. It= 13 PL= 0.264D-05 DiagD=F ESCF= 6.420410 Diff=-0.210D-06 RMSDP= 0.327D-05. It= 14 PL= 0.116D-05 DiagD=F ESCF= 6.420410 Diff= 0.999D-07 RMSDP= 0.126D-05. It= 15 PL= 0.888D-06 DiagD=F ESCF= 6.420410 Diff=-0.117D-08 RMSDP= 0.208D-05. It= 16 PL= 0.198D-06 DiagD=F ESCF= 6.420410 Diff=-0.197D-08 RMSDP= 0.153D-06. It= 17 PL= 0.155D-06 DiagD=F ESCF= 6.420410 Diff= 0.122D-08 RMSDP= 0.673D-07. Energy= 0.235950349411 NIter= 18. Dipole moment= 0.000000 0.000000 0.541908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028494374 -0.038209173 -0.016492734 2 1 0.027296922 0.014962700 0.016481878 3 1 -0.038130299 0.013024176 -0.022927976 4 6 -0.021979256 0.040512527 0.020482383 5 1 0.029610055 0.005156178 0.018366139 6 1 -0.025291796 -0.035446407 -0.015909691 ------------------------------------------------------------------- Cartesian Forces: Max 0.040512527 RMS 0.025677007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061406770 RMS 0.033519919 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.4361797E-01 0.6295683E-01 0.6928235 Update second derivatives using D2CorL and points 1 2 Trust test=-1.15D+00 RLast= 4.10D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.89264. Iteration 1 RMS(Cart)= 0.06369569 RMS(Int)= 0.01819714 Iteration 2 RMS(Cart)= 0.01787771 RMS(Int)= 0.00049102 Iteration 3 RMS(Cart)= 0.00023754 RMS(Int)= 0.00039122 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00039122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03376 0.02651 -0.01049 0.00000 -0.01049 2.02327 R2 2.03340 0.01404 -0.01017 0.00000 -0.01017 2.02323 R3 2.77835 -0.01436 0.11768 0.00000 0.11768 2.89602 R4 2.03376 0.02651 -0.01049 0.00000 -0.01049 2.02327 R5 2.03340 0.01404 -0.01017 0.00000 -0.01017 2.02323 A1 1.98023 0.01523 -0.06212 0.00000 -0.06157 1.91866 A2 1.96261 -0.00119 -0.04639 0.00000 -0.04611 1.91650 A3 1.98587 0.05313 -0.06716 0.00000 -0.06687 1.91900 A4 1.96261 -0.00119 -0.04639 0.00000 -0.04611 1.91650 A5 1.98587 0.05313 -0.06716 0.00000 -0.06687 1.91900 A6 1.98023 0.01523 -0.06212 0.00000 -0.06157 1.91866 D1 -1.35551 -0.00843 0.27521 0.00000 0.27611 -1.07941 D2 0.92652 0.06141 0.10772 0.00000 0.10727 1.03379 D3 0.92652 0.06141 0.10772 0.00000 0.10727 1.03379 Item Value Threshold Converged? Maximum Force 0.061407 0.000450 NO RMS Force 0.033520 0.000300 NO Maximum Displacement 0.156284 0.001800 NO RMS Displacement 0.077624 0.001200 NO Predicted change in Energy=-7.829789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016098 0.856451 -0.001107 2 1 0 -2.675479 1.364282 0.877765 3 1 0 -2.663262 1.363600 -0.875517 4 6 0 -2.508708 -0.589613 0.005182 5 1 0 -1.438179 -0.598547 -0.009548 6 1 0 -2.865981 -1.098330 0.876875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070668 0.000000 3 H 1.070647 1.753324 0.000000 4 C 1.532510 2.146374 2.148153 0.000000 5 H 2.146374 2.484136 2.469970 1.070668 0.000000 6 H 2.148153 2.469970 3.028708 1.070647 1.753324 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.766255 -0.107678 2 1 0 -0.517646 1.129060 0.756466 3 1 0 1.006392 1.131567 -0.110395 4 6 0 0.000000 -0.766255 -0.107678 5 1 0 0.517646 -1.129060 0.756466 6 1 0 -1.006392 -1.131567 -0.110395 --------------------------------------------------------------------- Rotational constants (GHZ): 129.4302847 24.3977175 23.1574966 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.7958283861 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.740D+00 DiagD=T ESCF= 8.710072 Diff= 0.437D+01 RMSDP= 0.408D+00. It= 2 PL= 0.601D-01 DiagD=T ESCF= 6.789594 Diff=-0.192D+01 RMSDP= 0.121D-01. It= 3 PL= 0.197D-01 DiagD=F ESCF= 6.621043 Diff=-0.169D+00 RMSDP= 0.879D-02. It= 4 PL= 0.469D-02 DiagD=F ESCF= 6.569258 Diff=-0.518D-01 RMSDP= 0.203D-02. It= 5 PL= 0.299D-02 DiagD=F ESCF= 6.584285 Diff= 0.150D-01 RMSDP= 0.129D-02. 3-point extrapolation. It= 6 PL= 0.207D-02 DiagD=F ESCF= 6.583071 Diff=-0.121D-02 RMSDP= 0.236D-02. It= 7 PL= 0.844D-02 DiagD=F ESCF= 6.581830 Diff=-0.124D-02 RMSDP= 0.183D-02. It= 8 PL= 0.294D-02 DiagD=F ESCF= 6.583958 Diff= 0.213D-02 RMSDP= 0.118D-02. It= 9 PL= 0.198D-02 DiagD=F ESCF= 6.582943 Diff=-0.102D-02 RMSDP= 0.223D-02. It= 10 PL= 0.765D-04 DiagD=F ESCF= 6.580761 Diff=-0.218D-02 RMSDP= 0.495D-04. It= 11 PL= 0.644D-04 DiagD=F ESCF= 6.582174 Diff= 0.141D-02 RMSDP= 0.285D-04. It= 12 PL= 0.389D-04 DiagD=F ESCF= 6.582173 Diff=-0.569D-06 RMSDP= 0.382D-04. It= 13 PL= 0.768D-05 DiagD=F ESCF= 6.582173 Diff=-0.665D-06 RMSDP= 0.344D-05. It= 14 PL= 0.472D-05 DiagD=F ESCF= 6.582173 Diff= 0.336D-06 RMSDP= 0.221D-05. 3-point extrapolation. It= 15 PL= 0.328D-05 DiagD=F ESCF= 6.582173 Diff=-0.334D-08 RMSDP= 0.406D-05. It= 16 PL= 0.133D-04 DiagD=F ESCF= 6.582173 Diff=-0.341D-08 RMSDP= 0.309D-05. It= 17 PL= 0.462D-05 DiagD=F ESCF= 6.582173 Diff= 0.587D-08 RMSDP= 0.203D-05. It= 18 PL= 0.314D-05 DiagD=F ESCF= 6.582173 Diff=-0.282D-08 RMSDP= 0.386D-05. It= 19 PL= 0.160D-06 DiagD=F ESCF= 6.582173 Diff=-0.619D-08 RMSDP= 0.684D-07. Energy= 0.241895142639 NIter= 20. Dipole moment= 0.000000 0.000000 0.578408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047899382 -0.079741899 -0.019943558 2 1 0.021564958 0.015184380 0.021755095 3 1 -0.036476166 0.018116238 -0.028869339 4 6 -0.037906412 0.083274811 0.026062933 5 1 0.032109399 0.003791638 0.011113368 6 1 -0.027191160 -0.040625168 -0.010118500 ------------------------------------------------------------------- Cartesian Forces: Max 0.083274811 RMS 0.037582371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060227578 RMS 0.038306540 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 3 1 -0.3204547E-01 0.4654688E-01 0.6884558 2 1 0.4318466E-02 0.6268828E-02 0.6888794 Update second derivatives using D2CorL and points 2 1 3 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.98534. Iteration 1 RMS(Cart)= 0.00916343 RMS(Int)= 0.00011206 Iteration 2 RMS(Cart)= 0.00008301 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02327 0.03192 -0.00124 0.00000 -0.00124 2.02203 R2 2.02323 0.02014 -0.00121 0.00000 -0.00121 2.02202 R3 2.89602 -0.05463 0.01395 0.00000 0.01395 2.90997 R4 2.02327 0.03192 -0.00124 0.00000 -0.00124 2.02203 R5 2.02323 0.02014 -0.00121 0.00000 -0.00121 2.02202 A1 1.91866 0.02325 -0.00791 0.00000 -0.00791 1.91075 A2 1.91650 0.00401 -0.00578 0.00000 -0.00578 1.91072 A3 1.91900 0.06023 -0.00824 0.00000 -0.00824 1.91076 A4 1.91650 0.00401 -0.00578 0.00000 -0.00578 1.91072 A5 1.91900 0.06023 -0.00824 0.00000 -0.00824 1.91076 A6 1.91866 0.02325 -0.00791 0.00000 -0.00791 1.91075 D1 -1.07941 -0.01457 0.03174 0.00000 0.03174 -1.04767 D2 1.03379 0.05536 0.01321 0.00000 0.01321 1.04700 D3 1.03379 0.05536 0.01321 0.00000 0.01321 1.04700 Item Value Threshold Converged? Maximum Force 0.060228 0.000450 NO RMS Force 0.038307 0.000300 NO Maximum Displacement 0.018111 0.001800 NO RMS Displacement 0.009159 0.001200 NO Predicted change in Energy=-6.594105D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022334 0.858170 0.000051 2 1 0 -2.665895 1.362564 0.873813 3 1 0 -2.665768 1.362700 -0.873579 4 6 0 -2.509031 -0.593650 0.000008 5 1 0 -1.439021 -0.593738 -0.000243 6 1 0 -2.865658 -1.098202 0.873601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070010 0.000000 3 H 1.070009 1.747392 0.000000 4 C 1.539890 2.148235 2.148262 0.000000 5 H 2.148235 2.469070 2.468861 1.070010 0.000000 6 H 2.148262 2.468861 3.024671 1.070009 1.747392 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.769945 -0.109184 2 1 0 -0.504599 1.126702 0.764329 3 1 0 1.008771 1.126739 -0.109222 4 6 0 0.000000 -0.769945 -0.109184 5 1 0 0.504599 -1.126702 0.764329 6 1 0 -1.008771 -1.126739 -0.109222 --------------------------------------------------------------------- Rotational constants (GHZ): 129.1201127 24.2382376 23.0664621 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.7761036224 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.743D+00 DiagD=T ESCF= 8.626173 Diff= 0.429D+01 RMSDP= 0.408D+00. It= 2 PL= 0.564D-01 DiagD=T ESCF= 6.789555 Diff=-0.184D+01 RMSDP= 0.109D-01. It= 3 PL= 0.177D-01 DiagD=F ESCF= 6.644466 Diff=-0.145D+00 RMSDP= 0.676D-02. It= 4 PL= 0.395D-02 DiagD=F ESCF= 6.610958 Diff=-0.335D-01 RMSDP= 0.153D-02. It= 5 PL= 0.230D-02 DiagD=F ESCF= 6.620470 Diff= 0.951D-02 RMSDP= 0.970D-03. 3-point extrapolation. It= 6 PL= 0.140D-02 DiagD=F ESCF= 6.619773 Diff=-0.697D-03 RMSDP= 0.172D-02. It= 7 PL= 0.568D-02 DiagD=F ESCF= 6.618976 Diff=-0.798D-03 RMSDP= 0.140D-02. It= 8 PL= 0.202D-02 DiagD=F ESCF= 6.620328 Diff= 0.135D-02 RMSDP= 0.909D-03. It= 9 PL= 0.136D-02 DiagD=F ESCF= 6.619721 Diff=-0.608D-03 RMSDP= 0.168D-02. It= 10 PL= 0.833D-04 DiagD=F ESCF= 6.618459 Diff=-0.126D-02 RMSDP= 0.434D-04. It= 11 PL= 0.632D-04 DiagD=F ESCF= 6.619260 Diff= 0.801D-03 RMSDP= 0.272D-04. It= 12 PL= 0.404D-04 DiagD=F ESCF= 6.619259 Diff=-0.521D-06 RMSDP= 0.418D-04. It= 13 PL= 0.105D-04 DiagD=F ESCF= 6.619258 Diff=-0.781D-06 RMSDP= 0.288D-05. It= 14 PL= 0.592D-05 DiagD=F ESCF= 6.619259 Diff= 0.442D-06 RMSDP= 0.182D-05. 3-point extrapolation. It= 15 PL= 0.342D-05 DiagD=F ESCF= 6.619259 Diff=-0.238D-08 RMSDP= 0.299D-05. It= 16 PL= 0.132D-04 DiagD=F ESCF= 6.619259 Diff=-0.359D-08 RMSDP= 0.280D-05. It= 17 PL= 0.518D-05 DiagD=F ESCF= 6.619259 Diff= 0.591D-08 RMSDP= 0.180D-05. It= 18 PL= 0.307D-05 DiagD=F ESCF= 6.619259 Diff=-0.230D-08 RMSDP= 0.314D-05. It= 19 PL= 0.374D-06 DiagD=F ESCF= 6.619259 Diff=-0.436D-08 RMSDP= 0.145D-06. It= 20 PL= 0.256D-06 DiagD=F ESCF= 6.619259 Diff= 0.262D-08 RMSDP= 0.928D-07. Energy= 0.243258048061 NIter= 21. Dipole moment= 0.000000 0.000000 0.580562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049874312 -0.083647489 -0.020618141 2 1 0.020987433 0.015310479 0.022514407 3 1 -0.036345645 0.018755604 -0.029636286 4 6 -0.039639931 0.087265749 0.026885348 5 1 0.032596303 0.003633501 0.010298562 6 1 -0.027472471 -0.041317844 -0.009443892 ------------------------------------------------------------------- Cartesian Forces: Max 0.087265749 RMS 0.038933457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061059919 RMS 0.038998688 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 4 1 -0.3735552 0.5424909 0.6885925 3 1 -0.1616654E-04 0.4499858E-04 0.3592679 Update second derivatives using D2CorL and points 2 3 4 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99978. Iteration 1 RMS(Cart)= 0.00013620 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02203 0.03259 -0.00002 0.00000 -0.00002 2.02201 R2 2.02202 0.02093 -0.00002 0.00000 -0.00002 2.02201 R3 2.90997 -0.05825 0.00021 0.00000 0.00021 2.91018 R4 2.02203 0.03259 -0.00002 0.00000 -0.00002 2.02201 R5 2.02202 0.02093 -0.00002 0.00000 -0.00002 2.02201 A1 1.91075 0.02423 -0.00012 0.00000 -0.00012 1.91063 A2 1.91072 0.00477 -0.00009 0.00000 -0.00009 1.91063 A3 1.91076 0.06106 -0.00012 0.00000 -0.00012 1.91063 A4 1.91072 0.00477 -0.00009 0.00000 -0.00009 1.91063 A5 1.91076 0.06106 -0.00012 0.00000 -0.00012 1.91063 A6 1.91075 0.02423 -0.00012 0.00000 -0.00012 1.91063 D1 -1.04767 -0.01529 0.00047 0.00000 0.00047 -1.04720 D2 1.04700 0.05472 0.00020 0.00000 0.00020 1.04720 D3 1.04700 0.05472 0.00020 0.00000 0.00020 1.04720 Item Value Threshold Converged? Maximum Force 0.061060 0.000450 NO RMS Force 0.038999 0.000300 NO Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-6.385719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022426 0.858196 0.000069 2 1 0 -2.665753 1.362538 0.873753 3 1 0 -2.665806 1.362687 -0.873550 4 6 0 -2.509035 -0.593710 -0.000069 5 1 0 -1.439035 -0.593667 -0.000104 6 1 0 -2.865653 -1.098200 0.873551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468844 1.070000 0.000000 6 H 2.148263 2.468844 3.024610 1.070000 1.747303 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.770000 -0.109206 2 1 0 -0.504404 1.126666 0.764444 3 1 0 1.008806 1.126666 -0.109205 4 6 0 0.000000 -0.770000 -0.109206 5 1 0 0.504404 -1.126666 0.764444 6 1 0 -1.008806 -1.126666 -0.109205 --------------------------------------------------------------------- Rotational constants (GHZ): 129.1155566 24.2358833 23.0651097 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.7758137446 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.743D+00 DiagD=T ESCF= 8.615269 Diff= 0.428D+01 RMSDP= 0.408D+00. It= 2 PL= 0.559D-01 DiagD=T ESCF= 6.786487 Diff=-0.183D+01 RMSDP= 0.108D-01. It= 3 PL= 0.175D-01 DiagD=F ESCF= 6.643704 Diff=-0.143D+00 RMSDP= 0.654D-02. It= 4 PL= 0.391D-02 DiagD=F ESCF= 6.611946 Diff=-0.318D-01 RMSDP= 0.147D-02. It= 5 PL= 0.227D-02 DiagD=F ESCF= 6.620951 Diff= 0.901D-02 RMSDP= 0.929D-03. 3-point extrapolation. It= 6 PL= 0.138D-02 DiagD=F ESCF= 6.620310 Diff=-0.641D-03 RMSDP= 0.163D-02. It= 7 PL= 0.538D-02 DiagD=F ESCF= 6.619556 Diff=-0.754D-03 RMSDP= 0.135D-02. It= 8 PL= 0.198D-02 DiagD=F ESCF= 6.620831 Diff= 0.127D-02 RMSDP= 0.875D-03. It= 9 PL= 0.127D-02 DiagD=F ESCF= 6.620266 Diff=-0.565D-03 RMSDP= 0.161D-02. It= 10 PL= 0.833D-04 DiagD=F ESCF= 6.619104 Diff=-0.116D-02 RMSDP= 0.432D-04. It= 11 PL= 0.623D-04 DiagD=F ESCF= 6.619839 Diff= 0.734D-03 RMSDP= 0.273D-04. It= 12 PL= 0.400D-04 DiagD=F ESCF= 6.619838 Diff=-0.527D-06 RMSDP= 0.430D-04. It= 13 PL= 0.109D-04 DiagD=F ESCF= 6.619837 Diff=-0.824D-06 RMSDP= 0.279D-05. It= 14 PL= 0.610D-05 DiagD=F ESCF= 6.619838 Diff= 0.475D-06 RMSDP= 0.174D-05. It= 15 PL= 0.350D-05 DiagD=F ESCF= 6.619838 Diff=-0.219D-08 RMSDP= 0.277D-05. It= 16 PL= 0.500D-06 DiagD=F ESCF= 6.619838 Diff=-0.349D-08 RMSDP= 0.195D-06. It= 17 PL= 0.332D-06 DiagD=F ESCF= 6.619838 Diff= 0.196D-08 RMSDP= 0.125D-06. It= 18 PL= 0.211D-06 DiagD=F ESCF= 6.619838 Diff=-0.115D-10 RMSDP= 0.218D-06. It= 19 PL= 0.409D-07 DiagD=F ESCF= 6.619838 Diff=-0.211D-10 RMSDP= 0.110D-07. Energy= 0.243279317331 NIter= 20. Dipole moment= 0.000000 0.000000 0.580591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049903076 -0.083703956 -0.020628578 2 1 0.020979031 0.015312505 0.022525919 3 1 -0.036343763 0.018765170 -0.029647780 4 6 -0.039665482 0.087323353 0.026897753 5 1 0.032603855 0.003631175 0.010286531 6 1 -0.027476719 -0.041328248 -0.009433846 ------------------------------------------------------------------- Cartesian Forces: Max 0.087323353 RMS 0.038953261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061072281 RMS 0.039009013 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 5 1 0.1423492E-02 0.3979067E-02 0.3577452 4 1 -0.1665103E-04 0.4633235E-04 0.3593824 Update second derivatives using D2CorL and points 2 3 5 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -1.00000. Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.03260 0.00000 0.00000 0.00000 2.02201 R2 2.02201 0.02094 0.00000 0.00000 0.00000 2.02201 R3 2.91018 -0.05830 0.00000 0.00000 0.00000 2.91018 R4 2.02201 0.03260 0.00000 0.00000 0.00000 2.02201 R5 2.02201 0.02094 0.00000 0.00000 0.00000 2.02201 A1 1.91063 0.02424 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00478 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.06107 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00478 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.06107 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.02424 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 -0.01531 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.05471 0.00000 0.00000 0.00000 1.04720 D3 1.04720 0.05471 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.061072 0.000450 NO RMS Force 0.039009 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-6.385719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022426 0.858196 0.000069 2 1 0 -2.665753 1.362538 0.873753 3 1 0 -2.665806 1.362687 -0.873550 4 6 0 -2.509035 -0.593710 -0.000069 5 1 0 -1.439035 -0.593667 -0.000104 6 1 0 -2.865653 -1.098200 0.873551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468844 1.070000 0.000000 6 H 2.148263 2.468844 3.024610 1.070000 1.747303 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.770000 -0.109206 2 1 0 -0.504404 1.126666 0.764444 3 1 0 1.008806 1.126666 -0.109205 4 6 0 0.000000 -0.770000 -0.109206 5 1 0 0.504404 -1.126666 0.764444 6 1 0 -1.008806 -1.126666 -0.109205 --------------------------------------------------------------------- Rotational constants (GHZ): 129.1155556 24.2358827 23.0651094 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.7758136804 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.743D+00 DiagD=T ESCF= 8.615103 Diff= 0.428D+01 RMSDP= 0.408D+00. It= 2 PL= 0.559D-01 DiagD=T ESCF= 6.786435 Diff=-0.183D+01 RMSDP= 0.108D-01. It= 3 PL= 0.175D-01 DiagD=F ESCF= 6.643685 Diff=-0.143D+00 RMSDP= 0.654D-02. It= 4 PL= 0.391D-02 DiagD=F ESCF= 6.611952 Diff=-0.317D-01 RMSDP= 0.147D-02. It= 5 PL= 0.227D-02 DiagD=F ESCF= 6.620950 Diff= 0.900D-02 RMSDP= 0.928D-03. 3-point extrapolation. It= 6 PL= 0.138D-02 DiagD=F ESCF= 6.620310 Diff=-0.640D-03 RMSDP= 0.163D-02. It= 7 PL= 0.538D-02 DiagD=F ESCF= 6.619556 Diff=-0.753D-03 RMSDP= 0.135D-02. It= 8 PL= 0.198D-02 DiagD=F ESCF= 6.620830 Diff= 0.127D-02 RMSDP= 0.875D-03. It= 9 PL= 0.127D-02 DiagD=F ESCF= 6.620266 Diff=-0.564D-03 RMSDP= 0.161D-02. It= 10 PL= 0.833D-04 DiagD=F ESCF= 6.619105 Diff=-0.116D-02 RMSDP= 0.432D-04. It= 11 PL= 0.623D-04 DiagD=F ESCF= 6.619839 Diff= 0.733D-03 RMSDP= 0.273D-04. It= 12 PL= 0.400D-04 DiagD=F ESCF= 6.619838 Diff=-0.527D-06 RMSDP= 0.430D-04. It= 13 PL= 0.109D-04 DiagD=F ESCF= 6.619837 Diff=-0.824D-06 RMSDP= 0.279D-05. It= 14 PL= 0.610D-05 DiagD=F ESCF= 6.619838 Diff= 0.475D-06 RMSDP= 0.174D-05. It= 15 PL= 0.350D-05 DiagD=F ESCF= 6.619838 Diff=-0.219D-08 RMSDP= 0.276D-05. It= 16 PL= 0.499D-06 DiagD=F ESCF= 6.619838 Diff=-0.348D-08 RMSDP= 0.195D-06. It= 17 PL= 0.332D-06 DiagD=F ESCF= 6.619838 Diff= 0.196D-08 RMSDP= 0.125D-06. It= 18 PL= 0.210D-06 DiagD=F ESCF= 6.619838 Diff=-0.109D-10 RMSDP= 0.212D-06. It= 19 PL= 0.403D-07 DiagD=F ESCF= 6.619838 Diff=-0.204D-10 RMSDP= 0.127D-07. Energy= 0.243279322045 NIter= 20. Dipole moment= 0.000000 0.000000 0.580591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049903085 -0.083703968 -0.020628577 2 1 0.020979029 0.015312504 0.022525920 3 1 -0.036343763 0.018765172 -0.029647783 4 6 -0.039665485 0.087323367 0.026897756 5 1 0.032603855 0.003631175 0.010286529 6 1 -0.027476721 -0.041328250 -0.009433844 ------------------------------------------------------------------- Cartesian Forces: Max 0.087323367 RMS 0.038953265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061072284 RMS 0.039009016 Search for a local minimum. Step number 6 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 6 1 0.1425969E-02 0.3984787E-02 0.3578532 5 1 -0.1665126E-04 0.4631857E-04 0.3594943 Update second derivatives using D2CorL and points 2 3 6 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03960431 RMS(Int)= 0.00144399 Iteration 2 RMS(Cart)= 0.00124885 RMS(Int)= 0.00046607 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00046607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.03260 0.00000 0.02669 0.02669 2.04870 R2 2.02201 0.02094 0.00000 0.01714 0.01714 2.03915 R3 2.91018 -0.05830 0.00000 -0.04773 -0.04773 2.86244 R4 2.02201 0.03260 0.00000 0.02669 0.02669 2.04870 R5 2.02201 0.02094 0.00000 0.01714 0.01714 2.03915 A1 1.91063 0.02424 0.00000 0.01985 0.01918 1.92981 A2 1.91063 0.00478 0.00000 0.00391 0.00354 1.91417 A3 1.91063 0.06107 0.00000 0.05000 0.04964 1.96027 A4 1.91063 0.00478 0.00000 0.00391 0.00354 1.91417 A5 1.91063 0.06107 0.00000 0.05000 0.04964 1.96027 A6 1.91063 0.02424 0.00000 0.01985 0.01918 1.92981 D1 -1.04720 -0.01531 0.00000 -0.01253 -0.01357 -1.06077 D2 1.04720 0.05471 0.00000 0.04479 0.04531 1.09250 D3 1.04720 0.05471 0.00000 0.04479 0.04531 1.09250 Item Value Threshold Converged? Maximum Force 0.061072 0.000450 NO RMS Force 0.039009 0.000300 NO Maximum Displacement 0.066802 0.001800 NO RMS Displacement 0.039570 0.001200 NO Predicted change in Energy=-4.744083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000290 0.852527 -0.002779 2 1 0 -2.646340 1.373330 0.879724 3 1 0 -2.701156 1.376227 -0.897571 4 6 0 -2.506654 -0.579373 0.017792 5 1 0 -1.422601 -0.591785 0.015877 6 1 0 -2.890667 -1.133082 0.860607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084125 0.000000 3 H 1.079072 1.778142 0.000000 4 C 1.514740 2.139039 2.167970 0.000000 5 H 2.139039 2.470920 2.518365 1.084125 0.000000 6 H 2.167970 2.518365 3.069811 1.079072 1.778142 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.757370 -0.103576 2 1 0 -0.516405 1.122358 0.777012 3 1 0 0.996905 1.167097 -0.155554 4 6 0 0.000000 -0.757370 -0.103576 5 1 0 0.516405 -1.122358 0.777012 6 1 0 -0.996905 -1.167097 -0.155554 --------------------------------------------------------------------- Rotational constants (GHZ): 128.7202083 24.5285796 23.4058638 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.7515758048 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.739D+00 DiagD=T ESCF= 8.148534 Diff= 0.381D+01 RMSDP= 0.408D+00. It= 2 PL= 0.538D-01 DiagD=T ESCF= 6.324228 Diff=-0.182D+01 RMSDP= 0.107D-01. It= 3 PL= 0.161D-01 DiagD=F ESCF= 6.185855 Diff=-0.138D+00 RMSDP= 0.594D-02. It= 4 PL= 0.332D-02 DiagD=F ESCF= 6.158921 Diff=-0.269D-01 RMSDP= 0.128D-02. It= 5 PL= 0.185D-02 DiagD=F ESCF= 6.166040 Diff= 0.712D-02 RMSDP= 0.787D-03. 3-point extrapolation. It= 6 PL= 0.108D-02 DiagD=F ESCF= 6.165576 Diff=-0.464D-03 RMSDP= 0.124D-02. It= 7 PL= 0.438D-02 DiagD=F ESCF= 6.164738 Diff=-0.838D-03 RMSDP= 0.128D-02. It= 8 PL= 0.173D-02 DiagD=F ESCF= 6.166088 Diff= 0.135D-02 RMSDP= 0.809D-03. It= 9 PL= 0.104D-02 DiagD=F ESCF= 6.165601 Diff=-0.487D-03 RMSDP= 0.135D-02. It= 10 PL= 0.726D-04 DiagD=F ESCF= 6.164762 Diff=-0.838D-03 RMSDP= 0.480D-04. It= 11 PL= 0.409D-04 DiagD=F ESCF= 6.165268 Diff= 0.506D-03 RMSDP= 0.303D-04. It= 12 PL= 0.263D-04 DiagD=F ESCF= 6.165267 Diff=-0.678D-06 RMSDP= 0.523D-04. It= 13 PL= 0.118D-04 DiagD=F ESCF= 6.165266 Diff=-0.124D-05 RMSDP= 0.240D-05. It= 14 PL= 0.626D-05 DiagD=F ESCF= 6.165267 Diff= 0.773D-06 RMSDP= 0.132D-05. It= 15 PL= 0.338D-05 DiagD=F ESCF= 6.165267 Diff=-0.130D-08 RMSDP= 0.164D-05. It= 16 PL= 0.237D-06 DiagD=F ESCF= 6.165267 Diff=-0.131D-08 RMSDP= 0.152D-06. It= 17 PL= 0.124D-06 DiagD=F ESCF= 6.165267 Diff= 0.654D-09 RMSDP= 0.976D-07. Energy= 0.226573827446 NIter= 18. Dipole moment= 0.000000 0.000000 0.541267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051171407 -0.074344008 -0.015485943 2 1 0.020305373 0.011694777 0.011859817 3 1 -0.039039215 0.012410043 -0.020339876 4 6 -0.030631539 0.081605668 0.028063903 5 1 0.021965069 0.003249505 0.014025253 6 1 -0.023771095 -0.034615985 -0.018123154 ------------------------------------------------------------------- Cartesian Forces: Max 0.081605668 RMS 0.035224471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057737200 RMS 0.036043846 Search for a local minimum. Step number 7 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 7 1 0.4084624E-03 0.7739616E-02 0.5277554E-01 6 1 -0.7338533E-03 0.1910296E-02 0.3841568 5 1 -0.1516636E-04 0.6934861E-04 0.2186973 4 1 -0.1143922E-06 0.7542136E-06 0.1516709 3 1 0.1083939E-09 0.5235833E-09 0.2070232 2 1 -0.3369688E-02 0.1706344E-01 0.1974799 Update second derivatives using D2CorL and points 2 3 4 5 6 1 7 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03832087 RMS(Int)= 0.00147514 Iteration 2 RMS(Cart)= 0.00127096 RMS(Int)= 0.00052230 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00052230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04870 0.02190 0.00000 0.01897 0.01897 2.06767 R2 2.03915 0.01207 0.00000 0.01045 0.01045 2.04960 R3 2.86244 -0.05774 0.00000 -0.05000 -0.05000 2.81244 R4 2.04870 0.02190 0.00000 0.01897 0.01897 2.06767 R5 2.03915 0.01207 0.00000 0.01045 0.01045 2.04960 A1 1.92981 0.02073 0.00000 0.01796 0.01720 1.94702 A2 1.91417 0.00497 0.00000 0.00431 0.00383 1.91800 A3 1.96027 0.05566 0.00000 0.04820 0.04776 2.00803 A4 1.91417 0.00497 0.00000 0.00431 0.00383 1.91800 A5 1.96027 0.05566 0.00000 0.04820 0.04776 2.00803 A6 1.92981 0.02073 0.00000 0.01796 0.01720 1.94702 D1 -1.06077 -0.01292 0.00000 -0.01119 -0.01230 -1.07306 D2 1.09250 0.05626 0.00000 0.04872 0.04928 1.14178 D3 1.09250 0.05626 0.00000 0.04872 0.04928 1.14178 Item Value Threshold Converged? Maximum Force 0.057737 0.000450 NO RMS Force 0.036044 0.000300 NO Maximum Displacement 0.069644 0.001800 NO RMS Displacement 0.038222 0.001200 NO Predicted change in Energy=-3.015489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976588 0.846567 -0.004878 2 1 0 -2.626378 1.382972 0.882147 3 1 0 -2.738010 1.384536 -0.915939 4 6 0 -2.503276 -0.563840 0.036475 5 1 0 -1.409424 -0.589711 0.033748 6 1 0 -2.914033 -1.162681 0.842099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094162 0.000000 3 H 1.084602 1.801548 0.000000 4 C 1.488282 2.126121 2.181367 0.000000 5 H 2.126121 2.468245 2.562167 1.094162 0.000000 6 H 2.181367 2.562167 3.100000 1.084602 1.801548 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.744141 -0.097358 2 1 0 -0.525915 1.116455 0.786942 3 1 0 0.976896 1.203401 -0.202795 4 6 0 0.000000 -0.744141 -0.097358 5 1 0 0.525915 -1.116455 0.786942 6 1 0 -0.976896 -1.203401 -0.202795 --------------------------------------------------------------------- Rotational constants (GHZ): 129.3981208 24.8731950 23.8358846 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.7787954066 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.733D+00 DiagD=T ESCF= 7.711056 Diff= 0.337D+01 RMSDP= 0.408D+00. It= 2 PL= 0.530D-01 DiagD=T ESCF= 5.904213 Diff=-0.181D+01 RMSDP= 0.105D-01. It= 3 PL= 0.155D-01 DiagD=F ESCF= 5.769135 Diff=-0.135D+00 RMSDP= 0.563D-02. It= 4 PL= 0.332D-02 DiagD=F ESCF= 5.744384 Diff=-0.248D-01 RMSDP= 0.118D-02. It= 5 PL= 0.182D-02 DiagD=F ESCF= 5.750841 Diff= 0.646D-02 RMSDP= 0.715D-03. 3-point extrapolation. It= 6 PL= 0.104D-02 DiagD=F ESCF= 5.750457 Diff=-0.384D-03 RMSDP= 0.107D-02. It= 7 PL= 0.437D-02 DiagD=F ESCF= 5.749593 Diff=-0.863D-03 RMSDP= 0.124D-02. It= 8 PL= 0.178D-02 DiagD=F ESCF= 5.750952 Diff= 0.136D-02 RMSDP= 0.774D-03. It= 9 PL= 0.105D-02 DiagD=F ESCF= 5.750505 Diff=-0.447D-03 RMSDP= 0.123D-02. It= 10 PL= 0.709D-04 DiagD=F ESCF= 5.749797 Diff=-0.708D-03 RMSDP= 0.483D-04. It= 11 PL= 0.392D-04 DiagD=F ESCF= 5.750213 Diff= 0.415D-03 RMSDP= 0.303D-04. 3-point extrapolation. It= 12 PL= 0.249D-04 DiagD=F ESCF= 5.750212 Diff=-0.686D-06 RMSDP= 0.522D-04. It= 13 PL= 0.103D-03 DiagD=F ESCF= 5.750211 Diff=-0.872D-06 RMSDP= 0.453D-04. It= 14 PL= 0.376D-04 DiagD=F ESCF= 5.750213 Diff= 0.145D-05 RMSDP= 0.287D-04. It= 15 PL= 0.239D-04 DiagD=F ESCF= 5.750212 Diff=-0.616D-06 RMSDP= 0.559D-04. It= 16 PL= 0.735D-05 DiagD=F ESCF= 5.750211 Diff=-0.139D-05 RMSDP= 0.226D-05. It= 17 PL= 0.337D-05 DiagD=F ESCF= 5.750212 Diff= 0.953D-06 RMSDP= 0.120D-05. It= 18 PL= 0.152D-05 DiagD=F ESCF= 5.750212 Diff=-0.106D-08 RMSDP= 0.127D-05. It= 19 PL= 0.260D-06 DiagD=F ESCF= 5.750212 Diff=-0.825D-09 RMSDP= 0.159D-06. It= 20 PL= 0.159D-06 DiagD=F ESCF= 5.750212 Diff= 0.332D-09 RMSDP= 0.102D-06. 3-point extrapolation. It= 21 PL= 0.103D-06 DiagD=F ESCF= 5.750212 Diff=-0.773D-11 RMSDP= 0.184D-06. It= 22 PL= 0.409D-06 DiagD=F ESCF= 5.750212 Diff=-0.864D-11 RMSDP= 0.147D-06. It= 23 PL= 0.148D-06 DiagD=F ESCF= 5.750212 Diff= 0.138D-10 RMSDP= 0.944D-07. Energy= 0.211320529392 NIter= 24. Dipole moment= 0.000000 0.000000 0.495187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049538878 -0.064740580 -0.011429454 2 1 0.020460675 0.009659324 0.004291631 3 1 -0.040560084 0.007757266 -0.013615312 4 6 -0.023336647 0.074004110 0.027474864 5 1 0.014877928 0.002834276 0.017348602 6 1 -0.020980750 -0.029514397 -0.024070330 ------------------------------------------------------------------- Cartesian Forces: Max 0.074004110 RMS 0.031967184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058101271 RMS 0.033931246 Search for a local minimum. Step number 8 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 8 1 1.077872 1.390635 0.7750931 7 1 0.3499082E-02 0.7610418E-02 0.4597753 6 1 -0.1233202E-04 0.2586858E-03 0.4767182E-01 5 1 -0.5759914E-06 0.3746265E-05 0.1537508 4 1 0.1829315E-09 0.8886674E-09 0.2058492 3 1 0.3912048E-04 0.1452159E-03 0.2693953 2 1 -0.6942431E-02 0.3371003E-01 0.2059455 Update second derivatives using D2CorL and points 2 3 4 5 6 7 1 8 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03584963 RMS(Int)= 0.00136342 Iteration 2 RMS(Cart)= 0.00116749 RMS(Int)= 0.00052266 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00052266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06767 0.01476 0.00000 0.01270 0.01270 2.08037 R2 2.04960 0.00636 0.00000 0.00548 0.00548 2.05508 R3 2.81244 -0.05363 0.00000 -0.04616 -0.04616 2.76629 R4 2.06767 0.01476 0.00000 0.01270 0.01270 2.08037 R5 2.04960 0.00636 0.00000 0.00548 0.00548 2.05508 A1 1.94702 0.01748 0.00000 0.01504 0.01428 1.96130 A2 1.91800 0.00547 0.00000 0.00471 0.00419 1.92219 A3 2.00803 0.05086 0.00000 0.04377 0.04329 2.05132 A4 1.91800 0.00547 0.00000 0.00471 0.00419 1.92219 A5 2.00803 0.05086 0.00000 0.04377 0.04329 2.05132 A6 1.94702 0.01748 0.00000 0.01504 0.01428 1.96130 D1 -1.07306 -0.01132 0.00000 -0.00974 -0.01079 -1.08385 D2 1.14178 0.05810 0.00000 0.05000 0.05052 1.19230 D3 1.14178 0.05810 0.00000 0.05000 0.05052 1.19230 Item Value Threshold Converged? Maximum Force 0.058101 0.000450 NO RMS Force 0.033931 0.000300 NO Maximum Displacement 0.068193 0.001800 NO RMS Displacement 0.035727 0.001200 NO Predicted change in Energy=-1.727642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953323 0.841345 -0.006351 2 1 0 -2.607444 1.392312 0.881765 3 1 0 -2.774096 1.388670 -0.928830 4 6 0 -2.499185 -0.548946 0.054699 5 1 0 -1.399021 -0.588679 0.052094 6 1 0 -2.934639 -1.186858 0.820273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100885 0.000000 3 H 1.087500 1.818252 0.000000 4 C 1.463857 2.112875 2.190266 0.000000 5 H 2.112875 2.464339 2.600569 1.100885 0.000000 6 H 2.190266 2.600569 3.117448 1.087500 1.818252 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.731929 -0.091076 2 1 0 -0.533124 1.110865 0.794437 3 1 0 0.951494 1.234618 -0.247981 4 6 0 0.000000 -0.731929 -0.091076 5 1 0 0.533124 -1.110865 0.794437 6 1 0 -0.951494 -1.234618 -0.247981 --------------------------------------------------------------------- Rotational constants (GHZ): 130.7456398 25.1985754 24.2798167 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.8321730091 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.726D+00 DiagD=T ESCF= 7.332971 Diff= 0.300D+01 RMSDP= 0.408D+00. It= 2 PL= 0.526D-01 DiagD=T ESCF= 5.533207 Diff=-0.180D+01 RMSDP= 0.104D-01. It= 3 PL= 0.151D-01 DiagD=F ESCF= 5.400360 Diff=-0.133D+00 RMSDP= 0.538D-02. It= 4 PL= 0.335D-02 DiagD=F ESCF= 5.377247 Diff=-0.231D-01 RMSDP= 0.108D-02. It= 5 PL= 0.182D-02 DiagD=F ESCF= 5.383275 Diff= 0.603D-02 RMSDP= 0.649D-03. 3-point extrapolation. It= 6 PL= 0.102D-02 DiagD=F ESCF= 5.382958 Diff=-0.317D-03 RMSDP= 0.932D-03. It= 7 PL= 0.448D-02 DiagD=F ESCF= 5.382063 Diff=-0.895D-03 RMSDP= 0.121D-02. It= 8 PL= 0.188D-02 DiagD=F ESCF= 5.383441 Diff= 0.138D-02 RMSDP= 0.745D-03. It= 9 PL= 0.108D-02 DiagD=F ESCF= 5.383026 Diff=-0.415D-03 RMSDP= 0.113D-02. It= 10 PL= 0.672D-04 DiagD=F ESCF= 5.382421 Diff=-0.605D-03 RMSDP= 0.491D-04. It= 11 PL= 0.375D-04 DiagD=F ESCF= 5.382766 Diff= 0.345D-03 RMSDP= 0.305D-04. 3-point extrapolation. It= 12 PL= 0.237D-04 DiagD=F ESCF= 5.382765 Diff=-0.704D-06 RMSDP= 0.524D-04. It= 13 PL= 0.978D-04 DiagD=F ESCF= 5.382764 Diff=-0.904D-06 RMSDP= 0.460D-04. It= 14 PL= 0.359D-04 DiagD=F ESCF= 5.382766 Diff= 0.150D-05 RMSDP= 0.290D-04. It= 15 PL= 0.227D-04 DiagD=F ESCF= 5.382765 Diff=-0.635D-06 RMSDP= 0.548D-04. It= 16 PL= 0.617D-05 DiagD=F ESCF= 5.382764 Diff=-0.135D-05 RMSDP= 0.200D-05. It= 17 PL= 0.277D-05 DiagD=F ESCF= 5.382765 Diff= 0.917D-06 RMSDP= 0.107D-05. It= 18 PL= 0.123D-05 DiagD=F ESCF= 5.382765 Diff=-0.857D-09 RMSDP= 0.115D-05. It= 19 PL= 0.226D-06 DiagD=F ESCF= 5.382765 Diff=-0.690D-09 RMSDP= 0.144D-06. It= 20 PL= 0.141D-06 DiagD=F ESCF= 5.382765 Diff= 0.277D-09 RMSDP= 0.913D-07. Energy= 0.197816828441 NIter= 21. Dipole moment= 0.000000 0.000000 0.446867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046321792 -0.055242597 -0.008319578 2 1 0.020978353 0.008641279 -0.000941215 3 1 -0.041280687 0.004504655 -0.008925352 4 6 -0.017392578 0.065470224 0.026034906 5 1 0.010297985 0.002416149 0.020093845 6 1 -0.018924864 -0.025789710 -0.027942607 ------------------------------------------------------------------- Cartesian Forces: Max 0.065470224 RMS 0.029033249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059832696 RMS 0.032222545 Search for a local minimum. Step number 9 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 9 1 1.119743 1.578465 0.7093873 8 1 0.6854141E-02 0.1508454E-01 0.4543820 7 1 -0.9106661E-04 0.3867382E-03 0.2354735 6 1 -0.1482759E-05 0.5747635E-05 0.2579773 5 1 0.1758619E-09 0.1271927E-08 0.1382642 4 1 0.1772458E-03 0.7060030E-03 0.2510553 3 1 0.6643416E-04 0.1724582E-03 0.3852190 2 1 -0.1175244E-01 0.4975341E-01 0.2362137 Update second derivatives using D2CorL and points 2 3 4 5 6 7 8 1 9 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03331168 RMS(Int)= 0.00121693 Iteration 2 RMS(Cart)= 0.00103087 RMS(Int)= 0.00049745 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00049745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08037 0.01016 0.00000 0.00849 0.00849 2.08886 R2 2.05508 0.00303 0.00000 0.00254 0.00254 2.05761 R3 2.76629 -0.04729 0.00000 -0.03952 -0.03952 2.72677 R4 2.08037 0.01016 0.00000 0.00849 0.00849 2.08886 R5 2.05508 0.00303 0.00000 0.00254 0.00254 2.05761 A1 1.96130 0.01454 0.00000 0.01215 0.01142 1.97271 A2 1.92219 0.00604 0.00000 0.00505 0.00451 1.92670 A3 2.05132 0.04643 0.00000 0.03880 0.03830 2.08962 A4 1.92219 0.00604 0.00000 0.00505 0.00451 1.92670 A5 2.05132 0.04643 0.00000 0.03880 0.03830 2.08962 A6 1.96130 0.01454 0.00000 0.01215 0.01142 1.97271 D1 -1.08385 -0.01036 0.00000 -0.00866 -0.00960 -1.09345 D2 1.19230 0.05983 0.00000 0.05000 0.05047 1.24277 D3 1.19230 0.05983 0.00000 0.05000 0.05047 1.24277 Item Value Threshold Converged? Maximum Force 0.059833 0.000450 NO RMS Force 0.032223 0.000300 NO Maximum Displacement 0.065072 0.001800 NO RMS Displacement 0.033187 0.001200 NO Predicted change in Energy=-4.979555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931390 0.837362 -0.007413 2 1 0 -2.590137 1.402007 0.879480 3 1 0 -2.808530 1.390095 -0.937450 4 6 0 -2.494619 -0.535595 0.071989 5 1 0 -1.390547 -0.589260 0.070166 6 1 0 -2.952484 -1.206765 0.796879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105376 0.000000 3 H 1.088842 1.830047 0.000000 4 C 1.442943 2.101301 2.196767 0.000000 5 H 2.101301 2.461534 2.635111 1.105376 0.000000 6 H 2.196767 2.635111 3.126068 1.088842 1.830047 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.721471 -0.084991 2 1 0 -0.538662 1.106630 0.800082 3 1 0 0.923030 1.261384 -0.290138 4 6 0 0.000000 -0.721471 -0.084991 5 1 0 0.538662 -1.106630 0.800082 6 1 0 -0.923030 -1.261384 -0.290138 --------------------------------------------------------------------- Rotational constants (GHZ): 132.4125259 25.4636853 24.6885593 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.8915902960 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.720D+00 DiagD=T ESCF= 7.007206 Diff= 0.267D+01 RMSDP= 0.408D+00. It= 2 PL= 0.523D-01 DiagD=T ESCF= 5.208201 Diff=-0.180D+01 RMSDP= 0.102D-01. It= 3 PL= 0.149D-01 DiagD=F ESCF= 5.076813 Diff=-0.131D+00 RMSDP= 0.518D-02. It= 4 PL= 0.337D-02 DiagD=F ESCF= 5.054930 Diff=-0.219D-01 RMSDP= 0.100D-02. It= 5 PL= 0.181D-02 DiagD=F ESCF= 5.060670 Diff= 0.574D-02 RMSDP= 0.590D-03. 3-point extrapolation. It= 6 PL= 0.100D-02 DiagD=F ESCF= 5.060407 Diff=-0.263D-03 RMSDP= 0.813D-03. It= 7 PL= 0.463D-02 DiagD=F ESCF= 5.059470 Diff=-0.938D-03 RMSDP= 0.119D-02. It= 8 PL= 0.200D-02 DiagD=F ESCF= 5.060883 Diff= 0.141D-02 RMSDP= 0.722D-03. It= 9 PL= 0.113D-02 DiagD=F ESCF= 5.060490 Diff=-0.392D-03 RMSDP= 0.105D-02. It= 10 PL= 0.622D-04 DiagD=F ESCF= 5.059961 Diff=-0.529D-03 RMSDP= 0.501D-04. It= 11 PL= 0.352D-04 DiagD=F ESCF= 5.060255 Diff= 0.294D-03 RMSDP= 0.309D-04. 3-point extrapolation. It= 12 PL= 0.221D-04 DiagD=F ESCF= 5.060254 Diff=-0.728D-06 RMSDP= 0.527D-04. It= 13 PL= 0.917D-04 DiagD=F ESCF= 5.060253 Diff=-0.952D-06 RMSDP= 0.470D-04. It= 14 PL= 0.338D-04 DiagD=F ESCF= 5.060255 Diff= 0.158D-05 RMSDP= 0.294D-04. It= 15 PL= 0.219D-04 DiagD=F ESCF= 5.060254 Diff=-0.660D-06 RMSDP= 0.542D-04. It= 16 PL= 0.503D-05 DiagD=F ESCF= 5.060253 Diff=-0.134D-05 RMSDP= 0.193D-05. It= 17 PL= 0.215D-05 DiagD=F ESCF= 5.060254 Diff= 0.904D-06 RMSDP= 0.106D-05. It= 18 PL= 0.914D-06 DiagD=F ESCF= 5.060254 Diff=-0.850D-09 RMSDP= 0.115D-05. It= 19 PL= 0.222D-06 DiagD=F ESCF= 5.060254 Diff=-0.706D-09 RMSDP= 0.150D-06. It= 20 PL= 0.142D-06 DiagD=F ESCF= 5.060254 Diff= 0.280D-09 RMSDP= 0.942D-07. Energy= 0.185964533929 NIter= 21. Dipole moment= 0.000000 0.000000 0.399596 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042529114 -0.046372399 -0.005888322 2 1 0.021562454 0.008141296 -0.004655068 3 1 -0.041475092 0.002172357 -0.005571554 4 6 -0.012490404 0.056992277 0.024283070 5 1 0.007224648 0.002036089 0.022283370 6 1 -0.017350721 -0.022969620 -0.030451496 ------------------------------------------------------------------- Cartesian Forces: Max 0.056992277 RMS 0.026463039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061187204 RMS 0.030723120 Search for a local minimum. Step number 10 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 10 1 2.182178 3.508098 0.6220403 9 1 0.1029023E-01 0.2280046E-01 0.4513170 8 1 -0.1412614E-03 0.4490449E-03 0.3145819 7 1 -0.2742383E-05 0.6751973E-05 0.4061603 6 1 0.8491980E-10 0.2115081E-08 0.4014967E-01 5 1 0.4172631E-03 0.1795848E-02 0.2323488 4 1 0.2620039E-03 0.7249039E-03 0.3614327 3 1 0.7102605E-04 0.1493049E-03 0.4757113 2 1 -0.1887845E-01 0.6623951E-01 0.2850029 Update second derivatives using D2CorL and points 2 3 4 5 6 7 8 9 1 10 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.81973. Iteration 1 RMS(Cart)= 0.11499182 RMS(Int)= 0.01324259 Iteration 2 RMS(Cart)= 0.01292175 RMS(Int)= 0.00115943 Iteration 3 RMS(Cart)= 0.00004359 RMS(Int)= 0.00115896 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00115896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08886 0.00708 -0.05480 0.00000 -0.05480 2.03406 R2 2.05761 0.00118 -0.02919 0.00000 -0.02919 2.02843 R3 2.72677 -0.04027 0.15035 0.00000 0.15035 2.87711 R4 2.08886 0.00708 -0.05480 0.00000 -0.05480 2.03406 R5 2.05761 0.00118 -0.02919 0.00000 -0.02919 2.02843 A1 1.97271 0.01191 -0.05089 0.00000 -0.04924 1.92348 A2 1.92670 0.00652 -0.01317 0.00000 -0.01228 1.91443 A3 2.08962 0.04206 -0.14672 0.00000 -0.14585 1.94377 A4 1.92670 0.00652 -0.01317 0.00000 -0.01228 1.91443 A5 2.08962 0.04206 -0.14672 0.00000 -0.14585 1.94377 A6 1.97271 0.01191 -0.05089 0.00000 -0.04924 1.92348 D1 -1.09345 -0.00974 0.03791 0.00000 0.04052 -1.05293 D2 1.24277 0.06119 -0.16032 0.00000 -0.16162 1.08115 D3 1.24277 0.06119 -0.16032 0.00000 -0.16162 1.08115 Item Value Threshold Converged? Maximum Force 0.061187 0.000450 NO RMS Force 0.030723 0.000300 NO Maximum Displacement 0.222011 0.001800 NO RMS Displacement 0.118589 0.001200 NO Predicted change in Energy=-4.732331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006609 0.854469 -0.000791 2 1 0 -2.652081 1.369750 0.875214 3 1 0 -2.691047 1.370434 -0.887573 4 6 0 -2.506221 -0.583397 0.012200 5 1 0 -1.429885 -0.592810 0.012410 6 1 0 -2.881865 -1.120603 0.862189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076377 0.000000 3 H 1.073397 1.763218 0.000000 4 C 1.522503 2.140292 2.158982 0.000000 5 H 2.140292 2.467759 2.500965 1.076377 0.000000 6 H 2.158982 2.500965 3.050138 1.073397 1.763218 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.761252 -0.104928 2 1 0 -0.509238 1.123893 0.771289 3 1 0 0.998919 1.152387 -0.141721 4 6 0 0.000000 -0.761252 -0.104928 5 1 0 0.509238 -1.123893 0.771289 6 1 0 -0.998919 -1.152387 -0.141721 --------------------------------------------------------------------- Rotational constants (GHZ): 129.5671620 24.4609473 23.3270767 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.7882469337 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.736D+00 DiagD=T ESCF= 8.536577 Diff= 0.420D+01 RMSDP= 0.408D+00. It= 2 PL= 0.606D-01 DiagD=T ESCF= 6.570737 Diff=-0.197D+01 RMSDP= 0.137D-01. It= 3 PL= 0.202D-01 DiagD=F ESCF= 6.372914 Diff=-0.198D+00 RMSDP= 0.115D-01. It= 4 PL= 0.522D-02 DiagD=F ESCF= 6.292411 Diff=-0.805D-01 RMSDP= 0.265D-02. It= 5 PL= 0.326D-02 DiagD=F ESCF= 6.315812 Diff= 0.234D-01 RMSDP= 0.169D-02. 3-point extrapolation. It= 6 PL= 0.227D-02 DiagD=F ESCF= 6.313786 Diff=-0.203D-02 RMSDP= 0.311D-02. It= 7 PL= 0.928D-02 DiagD=F ESCF= 6.311748 Diff=-0.204D-02 RMSDP= 0.239D-02. It= 8 PL= 0.321D-02 DiagD=F ESCF= 6.315245 Diff= 0.350D-02 RMSDP= 0.154D-02. It= 9 PL= 0.217D-02 DiagD=F ESCF= 6.313559 Diff=-0.169D-02 RMSDP= 0.291D-02. It= 10 PL= 0.838D-04 DiagD=F ESCF= 6.309928 Diff=-0.363D-02 RMSDP= 0.487D-04. It= 11 PL= 0.603D-04 DiagD=F ESCF= 6.312307 Diff= 0.238D-02 RMSDP= 0.294D-04. It= 12 PL= 0.342D-04 DiagD=F ESCF= 6.312307 Diff=-0.634D-06 RMSDP= 0.355D-04. It= 13 PL= 0.499D-05 DiagD=F ESCF= 6.312306 Diff=-0.619D-06 RMSDP= 0.346D-05. It= 14 PL= 0.383D-05 DiagD=F ESCF= 6.312306 Diff= 0.282D-06 RMSDP= 0.219D-05. 3-point extrapolation. It= 15 PL= 0.253D-05 DiagD=F ESCF= 6.312306 Diff=-0.353D-08 RMSDP= 0.389D-05. It= 16 PL= 0.105D-04 DiagD=F ESCF= 6.312306 Diff=-0.388D-08 RMSDP= 0.327D-05. It= 17 PL= 0.373D-05 DiagD=F ESCF= 6.312306 Diff= 0.651D-08 RMSDP= 0.201D-05. It= 18 PL= 0.241D-05 DiagD=F ESCF= 6.312306 Diff=-0.296D-08 RMSDP= 0.363D-05. It= 19 PL= 0.126D-06 DiagD=F ESCF= 6.312306 Diff=-0.578D-08 RMSDP= 0.132D-06. It= 20 PL= 0.652D-07 DiagD=F ESCF= 6.312306 Diff= 0.384D-08 RMSDP= 0.742D-07. Energy= 0.231977525417 NIter= 21. Dipole moment= 0.000000 0.000000 0.553496 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049921105 -0.079158276 -0.017384459 2 1 0.021247127 0.013915982 0.017213324 3 1 -0.038028241 0.015420007 -0.025182622 4 6 -0.034867861 0.084480196 0.026602586 5 1 0.027697188 0.003387778 0.012758612 6 1 -0.025969318 -0.038045688 -0.014007441 ------------------------------------------------------------------- Cartesian Forces: Max 0.084480196 RMS 0.036998274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057728133 RMS 0.037411544 Search for a local minimum. Step number 11 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 11 1 -3.809413 4.723730 0.8064418 10 1 0.2951956E-03 0.7626737E-03 0.3870536 9 1 -0.3759703E-04 0.1332229E-03 0.2822114 8 1 -0.6590115E-07 0.3501354E-06 0.1882162 7 1 0.1107207E-09 0.3975221E-09 0.2785272 6 1 -0.1706820E-03 0.4835038E-03 0.3530107 5 1 -0.3257033E-04 0.3739438E-03 0.8709954E-01 4 1 0.3297467E-03 0.5827929E-03 0.5658043 3 1 0.7467134E-03 0.1154915E-02 0.6465526 2 1 -0.2577930E-02 0.1129099E-01 0.2283174 Update second derivatives using D2CorL and points 2 3 4 5 6 7 8 9 10 1 11 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03988212 RMS(Int)= 0.00153357 Iteration 2 RMS(Cart)= 0.00131700 RMS(Int)= 0.00052992 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00052992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03406 0.02767 0.00000 0.02396 0.02396 2.05802 R2 2.02843 0.01704 0.00000 0.01476 0.01476 2.04318 R3 2.87711 -0.05773 0.00000 -0.05000 -0.05000 2.82711 R4 2.03406 0.02767 0.00000 0.02396 0.02396 2.05802 R5 2.02843 0.01704 0.00000 0.01476 0.01476 2.04318 A1 1.92348 0.02217 0.00000 0.01920 0.01844 1.94191 A2 1.91443 0.00491 0.00000 0.00425 0.00379 1.91822 A3 1.94377 0.05763 0.00000 0.04991 0.04947 1.99325 A4 1.91443 0.00491 0.00000 0.00425 0.00379 1.91822 A5 1.94377 0.05763 0.00000 0.04991 0.04947 1.99325 A6 1.92348 0.02217 0.00000 0.01920 0.01844 1.94191 D1 -1.05293 -0.01404 0.00000 -0.01216 -0.01330 -1.06623 D2 1.08115 0.05604 0.00000 0.04853 0.04910 1.13025 D3 1.08115 0.05604 0.00000 0.04853 0.04910 1.13025 Item Value Threshold Converged? Maximum Force 0.057728 0.000450 NO RMS Force 0.037412 0.000300 NO Maximum Displacement 0.070478 0.001800 NO RMS Displacement 0.039822 0.001200 NO Predicted change in Energy=-3.370629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.983095 0.848513 -0.003290 2 1 0 -2.631785 1.380444 0.879705 3 1 0 -2.728343 1.381087 -0.909089 4 6 0 -2.503231 -0.568070 0.030929 5 1 0 -1.414411 -0.590858 0.029823 6 1 0 -2.906843 -1.153272 0.845571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089059 0.000000 3 H 1.081205 1.791398 0.000000 4 C 1.496044 2.129238 2.175666 0.000000 5 H 2.129238 2.467860 2.548831 1.089059 0.000000 6 H 2.175666 2.548831 3.087664 1.081205 1.791398 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.748022 -0.098842 2 1 0 -0.520411 1.118819 0.783050 3 1 0 0.981930 1.191314 -0.189999 4 6 0 0.000000 -0.748022 -0.098842 5 1 0 0.520411 -1.118819 0.783050 6 1 0 -0.981930 -1.191314 -0.189999 --------------------------------------------------------------------- Rotational constants (GHZ): 129.6627126 24.7833202 23.7244602 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.7880428157 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.735D+00 DiagD=T ESCF= 7.843760 Diff= 0.351D+01 RMSDP= 0.408D+00. It= 2 PL= 0.533D-01 DiagD=T ESCF= 6.024321 Diff=-0.182D+01 RMSDP= 0.106D-01. It= 3 PL= 0.157D-01 DiagD=F ESCF= 5.887810 Diff=-0.137D+00 RMSDP= 0.572D-02. It= 4 PL= 0.331D-02 DiagD=F ESCF= 5.862379 Diff=-0.254D-01 RMSDP= 0.121D-02. It= 5 PL= 0.183D-02 DiagD=F ESCF= 5.869015 Diff= 0.664D-02 RMSDP= 0.738D-03. 3-point extrapolation. It= 6 PL= 0.105D-02 DiagD=F ESCF= 5.868606 Diff=-0.409D-03 RMSDP= 0.112D-02. It= 7 PL= 0.437D-02 DiagD=F ESCF= 5.867742 Diff=-0.864D-03 RMSDP= 0.126D-02. It= 8 PL= 0.176D-02 DiagD=F ESCF= 5.869111 Diff= 0.137D-02 RMSDP= 0.787D-03. It= 9 PL= 0.104D-02 DiagD=F ESCF= 5.868649 Diff=-0.462D-03 RMSDP= 0.126D-02. It= 10 PL= 0.716D-04 DiagD=F ESCF= 5.867901 Diff=-0.748D-03 RMSDP= 0.484D-04. It= 11 PL= 0.395D-04 DiagD=F ESCF= 5.868344 Diff= 0.442D-03 RMSDP= 0.304D-04. 3-point extrapolation. It= 12 PL= 0.252D-04 DiagD=F ESCF= 5.868343 Diff=-0.688D-06 RMSDP= 0.524D-04. It= 13 PL= 0.104D-03 DiagD=F ESCF= 5.868342 Diff=-0.872D-06 RMSDP= 0.454D-04. It= 14 PL= 0.379D-04 DiagD=F ESCF= 5.868344 Diff= 0.146D-05 RMSDP= 0.288D-04. It= 15 PL= 0.242D-04 DiagD=F ESCF= 5.868343 Diff=-0.617D-06 RMSDP= 0.567D-04. It= 16 PL= 0.764D-05 DiagD=F ESCF= 5.868342 Diff=-0.142D-05 RMSDP= 0.240D-05. It= 17 PL= 0.349D-05 DiagD=F ESCF= 5.868343 Diff= 0.979D-06 RMSDP= 0.129D-05. It= 18 PL= 0.156D-05 DiagD=F ESCF= 5.868343 Diff=-0.121D-08 RMSDP= 0.135D-05. It= 19 PL= 0.280D-06 DiagD=F ESCF= 5.868343 Diff=-0.941D-09 RMSDP= 0.176D-06. It= 20 PL= 0.175D-06 DiagD=F ESCF= 5.868343 Diff= 0.372D-09 RMSDP= 0.113D-06. 3-point extrapolation. It= 21 PL= 0.111D-06 DiagD=F ESCF= 5.868343 Diff=-0.899D-11 RMSDP= 0.212D-06. It= 22 PL= 0.442D-06 DiagD=F ESCF= 5.868343 Diff=-0.990D-11 RMSDP= 0.158D-06. It= 23 PL= 0.155D-06 DiagD=F ESCF= 5.868343 Diff= 0.162D-10 RMSDP= 0.102D-06. It= 24 PL= 0.972D-07 DiagD=F ESCF= 5.868343 Diff=-0.749D-11 RMSDP= 0.192D-06. It= 25 PL= 0.182D-07 DiagD=F ESCF= 5.868343 Diff=-0.169D-10 RMSDP= 0.759D-08. Energy= 0.215661841919 NIter= 26. Dipole moment= 0.000000 0.000000 0.508329 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049674313 -0.068919016 -0.012795338 2 1 0.020855720 0.010917260 0.007720318 3 1 -0.040104061 0.009726547 -0.016739909 4 6 -0.026376421 0.077155748 0.027062224 5 1 0.018402114 0.002961945 0.016319926 6 1 -0.022451665 -0.031842483 -0.021567221 ------------------------------------------------------------------- Cartesian Forces: Max 0.077155748 RMS 0.033296656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057745937 RMS 0.034781017 Search for a local minimum. Step number 12 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 12 1 1.017113 1.300357 0.7821799 11 1 0.2131056E-02 0.4528444E-02 0.4705935 10 1 0.1179894E-03 0.1198203E-02 0.9847196E-01 9 1 -0.3903160E-06 0.1146593E-04 0.3404138E-01 8 1 0.1918353E-09 0.2151694E-08 0.8915549E-01 7 1 0.1903137E-04 0.1534229E-03 0.1240451 6 1 -0.6239051E-05 0.1175870E-03 0.5305901E-01 5 1 0.1209244E-03 0.4163700E-03 0.2904254 4 1 0.3953202E-03 0.6031403E-03 0.6554365 3 1 -0.2373861E-03 0.4696291E-03 0.5054758 2 1 -0.6047718E-02 0.2840578E-01 0.2129045 Update second derivatives using D2CorL and points 2 3 4 5 6 7 8 9 10 11 1 12 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03694679 RMS(Int)= 0.00141630 Iteration 2 RMS(Cart)= 0.00121008 RMS(Int)= 0.00053252 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00053252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 0.01832 0.00000 0.01586 0.01586 2.07389 R2 2.04318 0.00937 0.00000 0.00811 0.00811 2.05129 R3 2.82711 -0.05497 0.00000 -0.04760 -0.04760 2.77952 R4 2.05802 0.01832 0.00000 0.01586 0.01586 2.07389 R5 2.04318 0.00937 0.00000 0.00811 0.00811 2.05129 A1 1.94191 0.01866 0.00000 0.01616 0.01538 1.95729 A2 1.91822 0.00531 0.00000 0.00459 0.00408 1.92229 A3 1.99325 0.05244 0.00000 0.04541 0.04492 2.03817 A4 1.91822 0.00531 0.00000 0.00459 0.00408 1.92229 A5 1.99325 0.05244 0.00000 0.04541 0.04492 2.03817 A6 1.94191 0.01866 0.00000 0.01616 0.01538 1.95729 D1 -1.06623 -0.01206 0.00000 -0.01044 -0.01153 -1.07776 D2 1.13025 0.05775 0.00000 0.05000 0.05054 1.18079 D3 1.13025 0.05775 0.00000 0.05000 0.05054 1.18079 Item Value Threshold Converged? Maximum Force 0.057746 0.000450 NO RMS Force 0.034781 0.000300 NO Maximum Displacement 0.069277 0.001800 NO RMS Displacement 0.036842 0.001200 NO Predicted change in Energy=-2.091790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959622 0.843019 -0.005023 2 1 0 -2.612343 1.390158 0.880663 3 1 0 -2.765003 1.386673 -0.924189 4 6 0 -2.499411 -0.552927 0.049375 5 1 0 -1.402569 -0.589512 0.048024 6 1 0 -2.928760 -1.179568 0.824801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097453 0.000000 3 H 1.085497 1.811299 0.000000 4 C 1.470857 2.116453 2.186416 0.000000 5 H 2.116453 2.464941 2.589736 1.097453 0.000000 6 H 2.186416 2.589736 3.109883 1.085497 1.811299 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735428 -0.092574 2 1 0 -0.528749 1.113287 0.791762 3 1 0 0.958361 1.224495 -0.236315 4 6 0 0.000000 -0.735428 -0.092574 5 1 0 0.528749 -1.113287 0.791762 6 1 0 -0.958361 -1.224495 -0.236315 --------------------------------------------------------------------- Rotational constants (GHZ): 130.6777733 25.1115102 24.1625682 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.8281707827 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.728D+00 DiagD=T ESCF= 7.438921 Diff= 0.310D+01 RMSDP= 0.408D+00. It= 2 PL= 0.527D-01 DiagD=T ESCF= 5.632761 Diff=-0.181D+01 RMSDP= 0.104D-01. It= 3 PL= 0.152D-01 DiagD=F ESCF= 5.499041 Diff=-0.134D+00 RMSDP= 0.545D-02. It= 4 PL= 0.334D-02 DiagD=F ESCF= 5.475457 Diff=-0.236D-01 RMSDP= 0.111D-02. It= 5 PL= 0.182D-02 DiagD=F ESCF= 5.481597 Diff= 0.614D-02 RMSDP= 0.669D-03. 3-point extrapolation. It= 6 PL= 0.103D-02 DiagD=F ESCF= 5.481261 Diff=-0.336D-03 RMSDP= 0.972D-03. It= 7 PL= 0.445D-02 DiagD=F ESCF= 5.480372 Diff=-0.888D-03 RMSDP= 0.122D-02. It= 8 PL= 0.185D-02 DiagD=F ESCF= 5.481748 Diff= 0.138D-02 RMSDP= 0.754D-03. It= 9 PL= 0.107D-02 DiagD=F ESCF= 5.481323 Diff=-0.425D-03 RMSDP= 0.116D-02. It= 10 PL= 0.684D-04 DiagD=F ESCF= 5.480690 Diff=-0.634D-03 RMSDP= 0.489D-04. It= 11 PL= 0.381D-04 DiagD=F ESCF= 5.481054 Diff= 0.365D-03 RMSDP= 0.305D-04. 3-point extrapolation. It= 12 PL= 0.241D-04 DiagD=F ESCF= 5.481054 Diff=-0.699D-06 RMSDP= 0.524D-04. It= 13 PL= 0.992D-04 DiagD=F ESCF= 5.481053 Diff=-0.897D-06 RMSDP= 0.458D-04. It= 14 PL= 0.365D-04 DiagD=F ESCF= 5.481054 Diff= 0.149D-05 RMSDP= 0.289D-04. It= 15 PL= 0.231D-04 DiagD=F ESCF= 5.481054 Diff=-0.630D-06 RMSDP= 0.551D-04. It= 16 PL= 0.652D-05 DiagD=F ESCF= 5.481052 Diff=-0.136D-05 RMSDP= 0.206D-05. It= 17 PL= 0.295D-05 DiagD=F ESCF= 5.481053 Diff= 0.927D-06 RMSDP= 0.110D-05. It= 18 PL= 0.132D-05 DiagD=F ESCF= 5.481053 Diff=-0.897D-09 RMSDP= 0.117D-05. It= 19 PL= 0.231D-06 DiagD=F ESCF= 5.481053 Diff=-0.713D-09 RMSDP= 0.147D-06. It= 20 PL= 0.150D-06 DiagD=F ESCF= 5.481053 Diff= 0.287D-09 RMSDP= 0.933D-07. Energy= 0.201428937251 NIter= 21. Dipole moment= 0.000000 0.000000 0.460018 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047123291 -0.058978476 -0.009352219 2 1 0.021113350 0.009372050 0.001348039 3 1 -0.041121769 0.005825477 -0.010998388 4 6 -0.019729611 0.068663231 0.026127235 5 1 0.012556637 0.002531629 0.019270386 6 1 -0.019941898 -0.027413910 -0.026395053 ------------------------------------------------------------------- Cartesian Forces: Max 0.068663231 RMS 0.030125397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059488066 RMS 0.032857718 Search for a local minimum. Step number 13 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 13 1 0.7941480 1.079610 0.7355880 12 1 0.5357213E-02 0.1182575E-01 0.4530128 11 1 -0.7082783E-04 0.3505271E-03 0.2020609 10 1 -0.1178743E-05 0.5152946E-05 0.2287513 9 1 0.2063008E-09 0.1183471E-08 0.1743184 8 1 0.1453477E-03 0.3147349E-03 0.4618100 7 1 0.3169332E-04 0.8688803E-04 0.3647605 6 1 -0.5808399E-05 0.5708656E-04 0.1017472 5 1 0.1126782E-03 0.1710343E-03 0.6588049 4 1 -0.1083546E-02 0.1988225E-02 0.5449816 3 1 0.6645353E-04 0.1284804E-03 0.5172268 2 1 -0.1016690E-01 0.4414344E-01 0.2303152 Update second derivatives using D2CorL and points 2 3 4 5 6 7 8 9 10 11 12 1 13 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03407318 RMS(Int)= 0.00125734 Iteration 2 RMS(Cart)= 0.00106496 RMS(Int)= 0.00050633 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00050633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07389 0.01244 0.00000 0.01046 0.01046 2.08434 R2 2.05129 0.00486 0.00000 0.00408 0.00408 2.05537 R3 2.77952 -0.04933 0.00000 -0.04146 -0.04146 2.73805 R4 2.07389 0.01244 0.00000 0.01046 0.01046 2.08434 R5 2.05129 0.00486 0.00000 0.00408 0.00408 2.05537 A1 1.95729 0.01554 0.00000 0.01306 0.01232 1.96961 A2 1.92229 0.00586 0.00000 0.00492 0.00439 1.92668 A3 2.03817 0.04784 0.00000 0.04021 0.03971 2.07788 A4 1.92229 0.00586 0.00000 0.00492 0.00439 1.92668 A5 2.03817 0.04784 0.00000 0.04021 0.03971 2.07788 A6 1.95729 0.01554 0.00000 0.01306 0.01232 1.96961 D1 -1.07776 -0.01087 0.00000 -0.00914 -0.01011 -1.08786 D2 1.18079 0.05949 0.00000 0.05000 0.05049 1.23128 D3 1.18079 0.05949 0.00000 0.05000 0.05049 1.23128 Item Value Threshold Converged? Maximum Force 0.059488 0.000450 NO RMS Force 0.032858 0.000300 NO Maximum Displacement 0.066071 0.001800 NO RMS Displacement 0.033956 0.001200 NO Predicted change in Energy=-8.669350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937354 0.838660 -0.006247 2 1 0 -2.594527 1.399868 0.879244 3 1 0 -2.799966 1.388949 -0.934312 4 6 0 -2.495042 -0.539151 0.066911 5 1 0 -1.393211 -0.589615 0.066082 6 1 0 -2.947608 -1.200867 0.801972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102987 0.000000 3 H 1.087657 1.825188 0.000000 4 C 1.448915 2.104656 2.193854 0.000000 5 H 2.104656 2.462201 2.625731 1.102987 0.000000 6 H 2.193854 2.625731 3.121479 1.087657 1.825188 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724457 -0.086457 2 1 0 -0.535033 1.108760 0.798207 3 1 0 0.930994 1.252660 -0.279462 4 6 0 0.000000 -0.724457 -0.086457 5 1 0 0.535033 -1.108760 0.798207 6 1 0 -0.930994 -1.252660 -0.279462 --------------------------------------------------------------------- Rotational constants (GHZ): 132.1621656 25.3913568 24.5794945 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.8824483376 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.722D+00 DiagD=T ESCF= 7.095081 Diff= 0.276D+01 RMSDP= 0.408D+00. It= 2 PL= 0.524D-01 DiagD=T ESCF= 5.292996 Diff=-0.180D+01 RMSDP= 0.103D-01. It= 3 PL= 0.149D-01 DiagD=F ESCF= 5.161057 Diff=-0.132D+00 RMSDP= 0.524D-02. It= 4 PL= 0.337D-02 DiagD=F ESCF= 5.138830 Diff=-0.222D-01 RMSDP= 0.102D-02. It= 5 PL= 0.181D-02 DiagD=F ESCF= 5.144648 Diff= 0.582D-02 RMSDP= 0.607D-03. 3-point extrapolation. It= 6 PL= 0.101D-02 DiagD=F ESCF= 5.144370 Diff=-0.278D-03 RMSDP= 0.846D-03. It= 7 PL= 0.459D-02 DiagD=F ESCF= 5.143445 Diff=-0.924D-03 RMSDP= 0.119D-02. It= 8 PL= 0.196D-02 DiagD=F ESCF= 5.144847 Diff= 0.140D-02 RMSDP= 0.728D-03. It= 9 PL= 0.112D-02 DiagD=F ESCF= 5.144448 Diff=-0.398D-03 RMSDP= 0.107D-02. It= 10 PL= 0.637D-04 DiagD=F ESCF= 5.143899 Diff=-0.549D-03 RMSDP= 0.498D-04. It= 11 PL= 0.360D-04 DiagD=F ESCF= 5.144206 Diff= 0.307D-03 RMSDP= 0.308D-04. 3-point extrapolation. It= 12 PL= 0.226D-04 DiagD=F ESCF= 5.144206 Diff=-0.721D-06 RMSDP= 0.526D-04. It= 13 PL= 0.937D-04 DiagD=F ESCF= 5.144205 Diff=-0.940D-06 RMSDP= 0.467D-04. It= 14 PL= 0.345D-04 DiagD=F ESCF= 5.144206 Diff= 0.156D-05 RMSDP= 0.293D-04. It= 15 PL= 0.217D-04 DiagD=F ESCF= 5.144206 Diff=-0.654D-06 RMSDP= 0.543D-04. It= 16 PL= 0.536D-05 DiagD=F ESCF= 5.144204 Diff=-0.135D-05 RMSDP= 0.194D-05. It= 17 PL= 0.233D-05 DiagD=F ESCF= 5.144205 Diff= 0.907D-06 RMSDP= 0.106D-05. It= 18 PL= 0.101D-05 DiagD=F ESCF= 5.144205 Diff=-0.840D-09 RMSDP= 0.114D-05. It= 19 PL= 0.215D-06 DiagD=F ESCF= 5.144205 Diff=-0.690D-09 RMSDP= 0.148D-06. It= 20 PL= 0.138D-06 DiagD=F ESCF= 5.144205 Diff= 0.273D-09 RMSDP= 0.932D-07. Energy= 0.189049759465 NIter= 21. Dipole moment= 0.000000 0.000000 0.412212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043600888 -0.049670091 -0.006718094 2 1 0.021580923 0.008592445 -0.003046466 3 1 -0.041486773 0.003105012 -0.007006730 4 6 -0.014365142 0.060006090 0.024621132 5 1 0.008756893 0.002133179 0.021624377 6 1 -0.018086789 -0.024166634 -0.029474219 ------------------------------------------------------------------- Cartesian Forces: Max 0.060006090 RMS 0.027369941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060932864 RMS 0.031253613 Search for a local minimum. Step number 14 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 14 1 1.030517 1.571720 0.6556618 13 1 0.8826275E-02 0.1899808E-01 0.4645878 12 1 -0.1334058E-03 0.3154602E-03 0.4228926 11 1 -0.2335767E-05 0.5121952E-05 0.4560307 10 1 0.1368071E-09 0.1730368E-08 0.7906244E-01 9 1 0.4025278E-03 0.6738634E-03 0.5973432 8 1 0.2092643E-03 0.3267065E-03 0.6405268 7 1 0.3592574E-04 0.6495069E-04 0.5531232 6 1 -0.8306041E-06 0.3562581E-04 0.2331467E-01 5 1 -0.2520833E-02 0.4628710E-02 0.5446081 4 1 0.2710584E-03 0.4622114E-03 0.5864380 3 1 0.7509505E-04 0.1166048E-03 0.6440131 2 1 -0.1569240E-01 0.5789077E-01 0.2710692 Update second derivatives using D2CorL and points 2 3 4 5 6 7 8 9 10 11 12 13 1 14 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03193044 RMS(Int)= 0.00113260 Iteration 2 RMS(Cart)= 0.00094830 RMS(Int)= 0.00048096 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00048096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08434 0.00863 0.00000 0.00708 0.00708 2.09143 R2 2.05537 0.00231 0.00000 0.00189 0.00189 2.05727 R3 2.73805 -0.04250 0.00000 -0.03487 -0.03487 2.70318 R4 2.08434 0.00863 0.00000 0.00708 0.00708 2.09143 R5 2.05537 0.00231 0.00000 0.00189 0.00189 2.05727 A1 1.96961 0.01278 0.00000 0.01049 0.00977 1.97939 A2 1.92668 0.00636 0.00000 0.00522 0.00467 1.93136 A3 2.07788 0.04344 0.00000 0.03564 0.03514 2.11302 A4 1.92668 0.00636 0.00000 0.00522 0.00467 1.93136 A5 2.07788 0.04344 0.00000 0.03564 0.03514 2.11302 A6 1.96961 0.01278 0.00000 0.01049 0.00977 1.97939 D1 -1.08786 -0.01014 0.00000 -0.00832 -0.00918 -1.09704 D2 1.23128 0.06093 0.00000 0.05000 0.05043 1.28171 D3 1.23128 0.06093 0.00000 0.05000 0.05043 1.28171 Item Value Threshold Converged? Maximum Force 0.060933 0.000450 NO RMS Force 0.031254 0.000300 NO Maximum Displacement 0.063069 0.001800 NO RMS Displacement 0.031813 0.001200 NO Predicted change in Energy=-3.179337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.916406 0.835549 -0.007172 2 1 0 -2.578266 1.410074 0.876257 3 1 0 -2.833340 1.389154 -0.940875 4 6 0 -2.490282 -0.526951 0.083579 5 1 0 -1.385419 -0.591317 0.083799 6 1 0 -2.963995 -1.218666 0.778062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106736 0.000000 3 H 1.088660 1.835066 0.000000 4 C 1.430462 2.094789 2.199694 0.000000 5 H 2.094789 2.460983 2.658703 1.106736 0.000000 6 H 2.199694 2.658703 3.126106 1.088660 1.835066 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.715231 -0.080554 2 1 0 -0.539974 1.105684 0.803097 3 1 0 0.901300 1.277025 -0.319774 4 6 0 0.000000 -0.715231 -0.080554 5 1 0 0.539974 -1.105684 0.803097 6 1 0 -0.901300 -1.277025 -0.319774 --------------------------------------------------------------------- Rotational constants (GHZ): 133.8518232 25.6067076 24.9523661 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.9373300635 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.717D+00 DiagD=T ESCF= 6.795339 Diff= 0.246D+01 RMSDP= 0.408D+00. It= 2 PL= 0.522D-01 DiagD=T ESCF= 4.992896 Diff=-0.180D+01 RMSDP= 0.102D-01. It= 3 PL= 0.147D-01 DiagD=F ESCF= 4.862144 Diff=-0.131D+00 RMSDP= 0.506D-02. It= 4 PL= 0.337D-02 DiagD=F ESCF= 4.840961 Diff=-0.212D-01 RMSDP= 0.947D-03. It= 5 PL= 0.179D-02 DiagD=F ESCF= 4.846539 Diff= 0.558D-02 RMSDP= 0.553D-03. 3-point extrapolation. It= 6 PL= 0.980D-03 DiagD=F ESCF= 4.846308 Diff=-0.231D-03 RMSDP= 0.740D-03. It= 7 PL= 0.476D-02 DiagD=F ESCF= 4.845325 Diff=-0.983D-03 RMSDP= 0.118D-02. It= 8 PL= 0.208D-02 DiagD=F ESCF= 4.846785 Diff= 0.146D-02 RMSDP= 0.713D-03. It= 9 PL= 0.117D-02 DiagD=F ESCF= 4.846401 Diff=-0.383D-03 RMSDP= 0.100D-02. It= 10 PL= 0.580D-04 DiagD=F ESCF= 4.845911 Diff=-0.490D-03 RMSDP= 0.508D-04. It= 11 PL= 0.332D-04 DiagD=F ESCF= 4.846178 Diff= 0.267D-03 RMSDP= 0.311D-04. 3-point extrapolation. It= 12 PL= 0.207D-04 DiagD=F ESCF= 4.846177 Diff=-0.745D-06 RMSDP= 0.529D-04. It= 13 PL= 0.897D-04 DiagD=F ESCF= 4.846176 Diff=-0.990D-06 RMSDP= 0.478D-04. It= 14 PL= 0.320D-04 DiagD=F ESCF= 4.846178 Diff= 0.163D-05 RMSDP= 0.297D-04. It= 15 PL= 0.220D-04 DiagD=F ESCF= 4.846177 Diff=-0.679D-06 RMSDP= 0.539D-04. It= 16 PL= 0.427D-05 DiagD=F ESCF= 4.846176 Diff=-0.134D-05 RMSDP= 0.195D-05. It= 17 PL= 0.174D-05 DiagD=F ESCF= 4.846177 Diff= 0.900D-06 RMSDP= 0.109D-05. It= 18 PL= 0.693D-06 DiagD=F ESCF= 4.846177 Diff=-0.904D-09 RMSDP= 0.119D-05. It= 19 PL= 0.236D-06 DiagD=F ESCF= 4.846177 Diff=-0.763D-09 RMSDP= 0.159D-06. It= 20 PL= 0.148D-06 DiagD=F ESCF= 4.846177 Diff= 0.298D-09 RMSDP= 0.985D-07. Energy= 0.178097207476 NIter= 21. Dipole moment= 0.000000 0.000000 0.366499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039806614 -0.041261691 -0.004597015 2 1 0.022063153 0.008169946 -0.006242720 3 1 -0.041423646 0.001089138 -0.004072746 4 6 -0.009934448 0.051822689 0.022889776 5 1 0.006108743 0.001789939 0.023494290 6 1 -0.016620416 -0.021610021 -0.031471585 ------------------------------------------------------------------- Cartesian Forces: Max 0.051822689 RMS 0.025020926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061932952 RMS 0.029818435 Search for a local minimum. Step number 15 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 14 1 0.7981720E-01 0.5961217 0.1338941 13 1 0.4764363E-03 0.1052105E-01 0.4528411E-01 12 1 -0.3661016E-05 0.1312454E-03 0.2789443E-01 11 1 -0.4338807E-11 0.2900502E-07 0.1495882E-03 10 1 0.8510382E-03 0.1894025E-02 0.4493279 9 1 0.5652531E-03 0.1166922E-02 0.4843967 8 1 0.2351996E-03 0.5303052E-03 0.4435174 7 1 0.4325823E-04 0.1488182E-03 0.2906784 6 1 -0.1584358E-02 0.1681662E-01 0.9421382E-01 5 1 0.6355015E-03 0.1413021E-02 0.4497467 4 1 0.3092621E-03 0.6714029E-03 0.4606208 3 1 0.7443597E-04 0.1687415E-03 0.4411242 2 1 -0.2160299E-01 0.8601834E-01 0.2511441 Update second derivatives using D2CorL and points 3 4 5 6 7 8 9 10 11 12 13 14 1 15 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.377 Quartic linear search produced a step of -0.29435. Iteration 1 RMS(Cart)= 0.04728453 RMS(Int)= 0.00332766 Iteration 2 RMS(Cart)= 0.00235516 RMS(Int)= 0.00241154 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00241154 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00241154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09143 0.00600 -0.02043 0.00000 -0.02043 2.07099 R2 2.05727 0.00089 -0.01038 0.00000 -0.01038 2.04689 R3 2.70318 -0.03563 0.06093 0.00000 0.06093 2.76411 R4 2.09143 0.00600 -0.02043 0.00000 -0.02043 2.07099 R5 2.05727 0.00089 -0.01038 0.00000 -0.01038 2.04689 A1 1.97939 0.01032 -0.02024 0.00000 -0.01671 1.96268 A2 1.93136 0.00675 -0.00610 0.00000 -0.00366 1.92770 A3 2.11302 0.03898 -0.05957 0.00000 -0.05730 2.05572 A4 1.93136 0.00675 -0.00610 0.00000 -0.00366 1.92770 A5 2.11302 0.03898 -0.05957 0.00000 -0.05730 2.05572 A6 1.97939 0.01032 -0.02024 0.00000 -0.01671 1.96268 D1 -1.09704 -0.00955 0.01467 0.00000 0.01944 -1.07760 D2 1.28171 0.06193 -0.06903 0.00000 -0.07142 1.21029 D3 1.28171 0.06193 -0.06903 0.00000 -0.07142 1.21029 Item Value Threshold Converged? Maximum Force 0.061933 0.000450 NO RMS Force 0.029818 0.000300 NO Maximum Displacement 0.093153 0.001800 NO RMS Displacement 0.048184 0.001200 NO Predicted change in Energy=-1.632193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948218 0.842513 -0.003908 2 1 0 -2.603885 1.397179 0.876334 3 1 0 -2.784046 1.386579 -0.926020 4 6 0 -2.494938 -0.546808 0.057983 5 1 0 -1.399974 -0.592626 0.059120 6 1 0 -2.936647 -1.188995 0.810140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095923 0.000000 3 H 1.083167 1.811368 0.000000 4 C 1.462705 2.112026 2.188569 0.000000 5 H 2.112026 2.465069 2.608335 1.095923 0.000000 6 H 2.188569 2.608335 3.109843 1.083167 1.811368 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.731352 -0.088928 2 1 0 -0.526888 1.114240 0.792453 3 1 0 0.943096 1.236265 -0.258884 4 6 0 0.000000 -0.731352 -0.088928 5 1 0 0.526888 -1.114240 0.792453 6 1 0 -0.943096 -1.236265 -0.258884 --------------------------------------------------------------------- Rotational constants (GHZ): 132.3412863 25.1995184 24.3292476 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.8733697899 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.723D+00 DiagD=T ESCF= 7.339827 Diff= 0.300D+01 RMSDP= 0.408D+00. It= 2 PL= 0.562D-01 DiagD=T ESCF= 5.491444 Diff=-0.185D+01 RMSDP= 0.111D-01. It= 3 PL= 0.172D-01 DiagD=F ESCF= 5.343050 Diff=-0.148D+00 RMSDP= 0.683D-02. It= 4 PL= 0.397D-02 DiagD=F ESCF= 5.308844 Diff=-0.342D-01 RMSDP= 0.153D-02. It= 5 PL= 0.220D-02 DiagD=F ESCF= 5.318077 Diff= 0.923D-02 RMSDP= 0.941D-03. 3-point extrapolation. It= 6 PL= 0.127D-02 DiagD=F ESCF= 5.317424 Diff=-0.654D-03 RMSDP= 0.146D-02. It= 7 PL= 0.518D-02 DiagD=F ESCF= 5.316190 Diff=-0.123D-02 RMSDP= 0.157D-02. It= 8 PL= 0.207D-02 DiagD=F ESCF= 5.318161 Diff= 0.197D-02 RMSDP= 0.972D-03. It= 9 PL= 0.122D-02 DiagD=F ESCF= 5.317462 Diff=-0.699D-03 RMSDP= 0.158D-02. It= 10 PL= 0.732D-04 DiagD=F ESCF= 5.316312 Diff=-0.115D-02 RMSDP= 0.415D-04. It= 11 PL= 0.459D-04 DiagD=F ESCF= 5.317000 Diff= 0.687D-03 RMSDP= 0.294D-04. It= 12 PL= 0.279D-04 DiagD=F ESCF= 5.316999 Diff=-0.644D-06 RMSDP= 0.424D-04. It= 13 PL= 0.891D-05 DiagD=F ESCF= 5.316998 Diff=-0.877D-06 RMSDP= 0.294D-05. It= 14 PL= 0.505D-05 DiagD=F ESCF= 5.316998 Diff= 0.464D-06 RMSDP= 0.197D-05. 3-point extrapolation. It= 15 PL= 0.295D-05 DiagD=F ESCF= 5.316998 Diff=-0.297D-08 RMSDP= 0.315D-05. It= 16 PL= 0.117D-04 DiagD=F ESCF= 5.316998 Diff=-0.503D-08 RMSDP= 0.318D-05. It= 17 PL= 0.462D-05 DiagD=F ESCF= 5.316998 Diff= 0.816D-08 RMSDP= 0.200D-05. It= 18 PL= 0.276D-05 DiagD=F ESCF= 5.316998 Diff=-0.305D-08 RMSDP= 0.332D-05. It= 19 PL= 0.117D-06 DiagD=F ESCF= 5.316998 Diff=-0.524D-08 RMSDP= 0.106D-06. It= 20 PL= 0.789D-07 DiagD=F ESCF= 5.316998 Diff= 0.310D-08 RMSDP= 0.761D-07. Energy= 0.195399921251 NIter= 21. Dipole moment= 0.000000 0.000000 0.436239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045218690 -0.058285140 -0.008157699 2 1 0.022057625 0.010097946 0.001503367 3 1 -0.041233202 0.005531019 -0.011247418 4 6 -0.019062346 0.067532448 0.024175010 5 1 0.013340414 0.002416667 0.020173263 6 1 -0.020321182 -0.027292940 -0.026446522 ------------------------------------------------------------------- Cartesian Forces: Max 0.067532448 RMS 0.029733028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060349316 RMS 0.032516838 Search for a local minimum. Step number 16 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1874241E-02 0.2880106E-02 0.6507542 Update second derivatives using D2CorL and points 15 16 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03313570 RMS(Int)= 0.00119421 Iteration 2 RMS(Cart)= 0.00099946 RMS(Int)= 0.00049542 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00049542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07099 0.01325 0.00000 0.01098 0.01098 2.08197 R2 2.04689 0.00610 0.00000 0.00506 0.00506 2.05195 R3 2.76411 -0.04783 0.00000 -0.03963 -0.03963 2.72448 R4 2.07099 0.01325 0.00000 0.01098 0.01098 2.08197 R5 2.04689 0.00610 0.00000 0.00506 0.00506 2.05195 A1 1.96268 0.01470 0.00000 0.01218 0.01145 1.97413 A2 1.92770 0.00590 0.00000 0.00489 0.00435 1.93205 A3 2.05572 0.04572 0.00000 0.03788 0.03738 2.09310 A4 1.92770 0.00590 0.00000 0.00489 0.00435 1.93205 A5 2.05572 0.04572 0.00000 0.03788 0.03738 2.09310 A6 1.96268 0.01470 0.00000 0.01218 0.01145 1.97413 D1 -1.07760 -0.01107 0.00000 -0.00917 -0.01009 -1.08769 D2 1.21029 0.06035 0.00000 0.05000 0.05046 1.26075 D3 1.21029 0.06035 0.00000 0.05000 0.05046 1.26075 Item Value Threshold Converged? Maximum Force 0.060349 0.000450 NO RMS Force 0.032517 0.000300 NO Maximum Displacement 0.064670 0.001800 NO RMS Displacement 0.033043 0.001200 NO Predicted change in Energy=-5.597811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.926652 0.838371 -0.005053 2 1 0 -2.586584 1.407020 0.875177 3 1 0 -2.818268 1.387838 -0.935319 4 6 0 -2.490636 -0.533521 0.074969 5 1 0 -1.390513 -0.593005 0.076666 6 1 0 -2.955055 -1.208860 0.787211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101731 0.000000 3 H 1.085843 1.825360 0.000000 4 C 1.441735 2.101246 2.195368 0.000000 5 H 2.101246 2.463393 2.643168 1.101731 0.000000 6 H 2.195368 2.643168 3.119080 1.085843 1.825360 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.720868 -0.082988 2 1 0 -0.533274 1.110268 0.798941 3 1 0 0.915466 1.262571 -0.301013 4 6 0 0.000000 -0.720868 -0.082988 5 1 0 0.533274 -1.110268 0.798941 6 1 0 -0.915466 -1.262571 -0.301013 --------------------------------------------------------------------- Rotational constants (GHZ): 133.6481614 25.4600698 24.7348188 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.9216712499 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.719D+00 DiagD=T ESCF= 6.949000 Diff= 0.261D+01 RMSDP= 0.408D+00. It= 2 PL= 0.523D-01 DiagD=T ESCF= 5.140422 Diff=-0.181D+01 RMSDP= 0.102D-01. It= 3 PL= 0.148D-01 DiagD=F ESCF= 5.008736 Diff=-0.132D+00 RMSDP= 0.515D-02. It= 4 PL= 0.337D-02 DiagD=F ESCF= 4.987004 Diff=-0.217D-01 RMSDP= 0.989D-03. It= 5 PL= 0.180D-02 DiagD=F ESCF= 4.992695 Diff= 0.569D-02 RMSDP= 0.582D-03. 3-point extrapolation. It= 6 PL= 0.995D-03 DiagD=F ESCF= 4.992439 Diff=-0.256D-03 RMSDP= 0.796D-03. It= 7 PL= 0.466D-02 DiagD=F ESCF= 4.991486 Diff=-0.953D-03 RMSDP= 0.119D-02. It= 8 PL= 0.202D-02 DiagD=F ESCF= 4.992916 Diff= 0.143D-02 RMSDP= 0.721D-03. It= 9 PL= 0.114D-02 DiagD=F ESCF= 4.992525 Diff=-0.392D-03 RMSDP= 0.104D-02. It= 10 PL= 0.610D-04 DiagD=F ESCF= 4.992004 Diff=-0.521D-03 RMSDP= 0.503D-04. It= 11 PL= 0.349D-04 DiagD=F ESCF= 4.992291 Diff= 0.288D-03 RMSDP= 0.310D-04. 3-point extrapolation. It= 12 PL= 0.218D-04 DiagD=F ESCF= 4.992291 Diff=-0.734D-06 RMSDP= 0.528D-04. It= 13 PL= 0.908D-04 DiagD=F ESCF= 4.992290 Diff=-0.966D-06 RMSDP= 0.473D-04. It= 14 PL= 0.335D-04 DiagD=F ESCF= 4.992291 Diff= 0.160D-05 RMSDP= 0.295D-04. It= 15 PL= 0.217D-04 DiagD=F ESCF= 4.992291 Diff=-0.667D-06 RMSDP= 0.542D-04. It= 16 PL= 0.486D-05 DiagD=F ESCF= 4.992289 Diff=-0.135D-05 RMSDP= 0.194D-05. It= 17 PL= 0.206D-05 DiagD=F ESCF= 4.992290 Diff= 0.906D-06 RMSDP= 0.107D-05. It= 18 PL= 0.864D-06 DiagD=F ESCF= 4.992290 Diff=-0.863D-09 RMSDP= 0.116D-05. It= 19 PL= 0.225D-06 DiagD=F ESCF= 4.992290 Diff=-0.716D-09 RMSDP= 0.154D-06. It= 20 PL= 0.142D-06 DiagD=F ESCF= 4.992290 Diff= 0.281D-09 RMSDP= 0.961D-07. Energy= 0.183466877820 NIter= 21. Dipole moment= 0.000000 0.000000 0.388965 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041815514 -0.048473931 -0.005801380 2 1 0.022302555 0.009154175 -0.003015640 3 1 -0.041506239 0.002821566 -0.007036630 4 6 -0.013647936 0.058432290 0.023050306 5 1 0.009287411 0.002014133 0.022360327 6 1 -0.018251306 -0.023948233 -0.029556983 ------------------------------------------------------------------- Cartesian Forces: Max 0.058432290 RMS 0.026879268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061574991 RMS 0.030845273 Search for a local minimum. Step number 17 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 15 1 -0.5137030E-02 0.1598037E-01 0.3214588 14 1 -0.1127179E-04 0.7426051E-02 0.1517871E-02 13 1 0.1288663E-09 0.1638149E-05 0.7866580E-04 12 1 -0.3581077E-02 0.1237774 0.2893159E-01 11 1 -0.1980467E-02 0.4785742E-01 0.4138265E-01 10 1 -0.9205720E-03 0.1209185E-01 0.7613160E-01 9 1 -0.5118279E-03 0.1245391E-02 0.4109777 8 1 -0.1631308E-02 0.2879593E-02 0.5665065 7 1 0.4117162E-03 0.6402508E-03 0.6430546 6 1 0.1570571E-03 0.2635367E-03 0.5959591 5 1 0.1510360E-04 0.2223648E-04 0.6792264 4 1 -0.2026142E-01 0.6388998E-01 0.3171298 3 1 0.1122921E-02 0.5966597E-02 0.1882012 2 1 0.4117687E-04 0.1754772E-03 0.2346565 Update second derivatives using D2CorL and points 4 5 6 7 8 9 10 11 12 13 14 1 16 15 17 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03114112 RMS(Int)= 0.00108097 Iteration 2 RMS(Cart)= 0.00089558 RMS(Int)= 0.00046964 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00046964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08197 0.00920 0.00000 0.00747 0.00747 2.08944 R2 2.05195 0.00331 0.00000 0.00269 0.00269 2.05464 R3 2.72448 -0.04069 0.00000 -0.03304 -0.03304 2.69144 R4 2.08197 0.00920 0.00000 0.00747 0.00747 2.08944 R5 2.05195 0.00331 0.00000 0.00269 0.00269 2.05464 A1 1.97413 0.01196 0.00000 0.00971 0.00901 1.98315 A2 1.93205 0.00638 0.00000 0.00518 0.00463 1.93668 A3 2.09310 0.04133 0.00000 0.03356 0.03305 2.12615 A4 1.93205 0.00638 0.00000 0.00518 0.00463 1.93668 A5 2.09310 0.04133 0.00000 0.03356 0.03305 2.12615 A6 1.97413 0.01196 0.00000 0.00971 0.00901 1.98315 D1 -1.08769 -0.01033 0.00000 -0.00839 -0.00920 -1.09689 D2 1.26075 0.06157 0.00000 0.05000 0.05041 1.31116 D3 1.26075 0.06157 0.00000 0.05000 0.05041 1.31116 Item Value Threshold Converged? Maximum Force 0.061575 0.000450 NO RMS Force 0.030845 0.000300 NO Maximum Displacement 0.061777 0.001800 NO RMS Displacement 0.031042 0.001200 NO Predicted change in Energy=-5.222295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906334 0.835509 -0.005940 2 1 0 -2.570803 1.417359 0.872358 3 1 0 -2.850959 1.387266 -0.941166 4 6 0 -2.485937 -0.521814 0.091175 5 1 0 -1.382680 -0.594996 0.093945 6 1 0 -2.970995 -1.225482 0.763277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105684 0.000000 3 H 1.087267 1.835282 0.000000 4 C 1.424251 2.092329 2.200808 0.000000 5 H 2.092329 2.463156 2.675193 1.105684 0.000000 6 H 2.200808 2.675193 3.121856 1.087267 1.835282 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.712126 -0.077243 2 1 0 -0.538303 1.107706 0.803826 3 1 0 0.885604 1.285380 -0.340368 4 6 0 0.000000 -0.712126 -0.077243 5 1 0 0.538303 -1.107706 0.803826 6 1 0 -0.885604 -1.285380 -0.340368 --------------------------------------------------------------------- Rotational constants (GHZ): 135.1747301 25.6556951 25.0940735 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.9706820490 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.714D+00 DiagD=T ESCF= 6.659306 Diff= 0.232D+01 RMSDP= 0.408D+00. It= 2 PL= 0.521D-01 DiagD=T ESCF= 4.851474 Diff=-0.181D+01 RMSDP= 0.102D-01. It= 3 PL= 0.146D-01 DiagD=F ESCF= 4.720941 Diff=-0.131D+00 RMSDP= 0.499D-02. It= 4 PL= 0.336D-02 DiagD=F ESCF= 4.700169 Diff=-0.208D-01 RMSDP= 0.915D-03. It= 5 PL= 0.178D-02 DiagD=F ESCF= 4.705644 Diff= 0.547D-02 RMSDP= 0.530D-03. 3-point extrapolation. It= 6 PL= 0.965D-03 DiagD=F ESCF= 4.705431 Diff=-0.213D-03 RMSDP= 0.698D-03. It= 7 PL= 0.485D-02 DiagD=F ESCF= 4.704408 Diff=-0.102D-02 RMSDP= 0.119D-02. It= 8 PL= 0.215D-02 DiagD=F ESCF= 4.705912 Diff= 0.150D-02 RMSDP= 0.710D-03. It= 9 PL= 0.119D-02 DiagD=F ESCF= 4.705531 Diff=-0.381D-03 RMSDP= 0.979D-03. It= 10 PL= 0.550D-04 DiagD=F ESCF= 4.705060 Diff=-0.471D-03 RMSDP= 0.513D-04. It= 11 PL= 0.318D-04 DiagD=F ESCF= 4.705313 Diff= 0.254D-03 RMSDP= 0.313D-04. 3-point extrapolation. It= 12 PL= 0.202D-04 DiagD=F ESCF= 4.705312 Diff=-0.754D-06 RMSDP= 0.529D-04. It= 13 PL= 0.893D-04 DiagD=F ESCF= 4.705311 Diff=-0.102D-05 RMSDP= 0.483D-04. It= 14 PL= 0.320D-04 DiagD=F ESCF= 4.705313 Diff= 0.167D-05 RMSDP= 0.299D-04. It= 15 PL= 0.218D-04 DiagD=F ESCF= 4.705312 Diff=-0.689D-06 RMSDP= 0.537D-04. It= 16 PL= 0.382D-05 DiagD=F ESCF= 4.705311 Diff=-0.134D-05 RMSDP= 0.198D-05. It= 17 PL= 0.150D-05 DiagD=F ESCF= 4.705312 Diff= 0.897D-06 RMSDP= 0.112D-05. 3-point extrapolation. It= 18 PL= 0.640D-06 DiagD=F ESCF= 4.705312 Diff=-0.954D-09 RMSDP= 0.123D-05. It= 19 PL= 0.760D-05 DiagD=F ESCF= 4.705312 Diff=-0.333D-07 RMSDP= 0.533D-05. It= 20 PL= 0.301D-05 DiagD=F ESCF= 4.705312 Diff= 0.443D-07 RMSDP= 0.310D-05. It= 21 PL= 0.190D-05 DiagD=F ESCF= 4.705312 Diff=-0.739D-08 RMSDP= 0.384D-05. It= 22 PL= 0.656D-06 DiagD=F ESCF= 4.705312 Diff=-0.766D-08 RMSDP= 0.340D-06. It= 23 PL= 0.375D-06 DiagD=F ESCF= 4.705312 Diff= 0.362D-08 RMSDP= 0.211D-06. 3-point extrapolation. It= 24 PL= 0.222D-06 DiagD=F ESCF= 4.705312 Diff=-0.345D-10 RMSDP= 0.329D-06. It= 25 PL= 0.931D-06 DiagD=F ESCF= 4.705312 Diff=-0.658D-10 RMSDP= 0.352D-06. It= 26 PL= 0.368D-06 DiagD=F ESCF= 4.705312 Diff= 0.104D-09 RMSDP= 0.219D-06. It= 27 PL= 0.221D-06 DiagD=F ESCF= 4.705312 Diff=-0.370D-10 RMSDP= 0.341D-06. It= 28 PL= 0.139D-07 DiagD=F ESCF= 4.705312 Diff=-0.565D-10 RMSDP= 0.121D-07. Energy= 0.172920416204 NIter= 29. Dipole moment= 0.000000 0.000000 0.344339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038142207 -0.039837424 -0.003883153 2 1 0.022608172 0.008595309 -0.006290984 3 1 -0.041344276 0.000809142 -0.003946190 4 6 -0.009235017 0.050057264 0.021584993 5 1 0.006451528 0.001678450 0.024086217 6 1 -0.016622614 -0.021302741 -0.031550883 ------------------------------------------------------------------- Cartesian Forces: Max 0.050057264 RMS 0.024510970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062339184 RMS 0.029374770 Search for a local minimum. Step number 18 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 15 1 -0.7413550E-02 0.2161796E-01 0.3429347 14 1 -0.4469942E-10 0.2457199E-07 0.1819121E-02 13 1 0.1110344E-02 0.3028353E-02 0.3666493 12 1 0.7888848E-03 0.1855193E-02 0.4252305 11 1 0.3903426E-03 0.1007473E-02 0.3874472 10 1 0.1314897E-03 0.4915476E-03 0.2675013 9 1 0.7599521E-03 0.2689286E-01 0.2825851E-01 8 1 0.8266856E-03 0.1752041E-02 0.4718416 7 1 0.4602162E-03 0.9086466E-03 0.5064853 6 1 0.1637519E-03 0.4036973E-03 0.4056304 5 1 -0.2430629E-01 0.9479704E-01 0.2564034 4 1 -0.1279555E-01 0.3107608 0.4117492E-01 3 1 0.8030067E-04 0.4035158E-03 0.1990025 2 1 0.1370259E-03 0.7081352E-03 0.1935024 Update second derivatives using D2CorL and points 5 6 7 8 9 10 11 12 13 14 1 16 17 15 18 RFO step: Lambda= 4.51438617D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06004433 RMS(Int)= 0.00256736 Iteration 2 RMS(Cart)= 0.00248930 RMS(Int)= 0.00041689 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00041688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08944 0.00639 -0.00397 0.03563 0.03166 2.12110 R2 2.05464 0.00170 -0.00526 0.02059 0.01532 2.06996 R3 2.69144 -0.03377 -0.02347 0.03523 0.01175 2.70320 R4 2.08944 0.00639 -0.00397 0.03563 0.03166 2.12110 R5 2.05464 0.00170 -0.00526 0.02059 0.01532 2.06996 A1 1.98315 0.00955 0.00751 -0.03193 -0.02504 1.95811 A2 1.93668 0.00673 0.01064 -0.08088 -0.07071 1.86596 A3 2.12615 0.03684 0.02626 0.01957 0.04542 2.17157 A4 1.93668 0.00673 0.01064 -0.08088 -0.07071 1.86596 A5 2.12615 0.03684 0.02626 0.01957 0.04542 2.17157 A6 1.98315 0.00955 0.00751 -0.03193 -0.02504 1.95811 D1 -1.09689 -0.00966 0.00031 0.01367 0.01322 -1.08367 D2 1.31116 0.06234 0.05890 -0.12605 -0.06677 1.24439 D3 1.31116 0.06234 0.05890 -0.12605 -0.06677 1.24439 Item Value Threshold Converged? Maximum Force 0.062339 0.000450 NO RMS Force 0.029375 0.000300 NO Maximum Displacement 0.096977 0.001800 NO RMS Displacement 0.060759 0.001200 NO Predicted change in Energy=-7.557514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928907 0.829289 -0.038138 2 1 0 -2.548781 1.367588 0.870488 3 1 0 -2.818751 1.427020 -0.949418 4 6 0 -2.522683 -0.536566 0.087048 5 1 0 -1.400328 -0.543678 0.098494 6 1 0 -2.948257 -1.245809 0.805177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122436 0.000000 3 H 1.095376 1.840780 0.000000 4 C 1.430471 2.059189 2.239997 0.000000 5 H 2.059189 2.359630 2.644559 1.122436 0.000000 6 H 2.239997 2.644559 3.199905 1.095376 1.840780 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.715236 -0.090865 2 1 0 -0.553817 1.041754 0.829208 3 1 0 0.882686 1.334434 -0.284017 4 6 0 0.000000 -0.715236 -0.090865 5 1 0 0.553817 -1.041754 0.829208 6 1 0 -0.882686 -1.334434 -0.284017 --------------------------------------------------------------------- Rotational constants (GHZ): 132.9360153 25.4584332 24.9656729 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.8659295617 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.718D+00 DiagD=T ESCF= 6.876783 Diff= 0.254D+01 RMSDP= 0.408D+00. It= 2 PL= 0.545D-01 DiagD=T ESCF= 5.056301 Diff=-0.182D+01 RMSDP= 0.107D-01. It= 3 PL= 0.161D-01 DiagD=F ESCF= 4.915525 Diff=-0.141D+00 RMSDP= 0.597D-02. It= 4 PL= 0.311D-02 DiagD=F ESCF= 4.887604 Diff=-0.279D-01 RMSDP= 0.124D-02. It= 5 PL= 0.162D-02 DiagD=F ESCF= 4.895046 Diff= 0.744D-02 RMSDP= 0.738D-03. 3-point extrapolation. It= 6 PL= 0.885D-03 DiagD=F ESCF= 4.894637 Diff=-0.409D-03 RMSDP= 0.104D-02. It= 7 PL= 0.401D-02 DiagD=F ESCF= 4.893396 Diff=-0.124D-02 RMSDP= 0.143D-02. It= 8 PL= 0.167D-02 DiagD=F ESCF= 4.895287 Diff= 0.189D-02 RMSDP= 0.863D-03. It= 9 PL= 0.973D-03 DiagD=F ESCF= 4.894731 Diff=-0.557D-03 RMSDP= 0.128D-02. It= 10 PL= 0.674D-04 DiagD=F ESCF= 4.893959 Diff=-0.772D-03 RMSDP= 0.411D-04. It= 11 PL= 0.454D-04 DiagD=F ESCF= 4.894398 Diff= 0.439D-03 RMSDP= 0.280D-04. 3-point extrapolation. It= 12 PL= 0.275D-04 DiagD=F ESCF= 4.894398 Diff=-0.579D-06 RMSDP= 0.396D-04. It= 13 PL= 0.130D-03 DiagD=F ESCF= 4.894396 Diff=-0.179D-05 RMSDP= 0.544D-04. It= 14 PL= 0.523D-04 DiagD=F ESCF= 4.894398 Diff= 0.272D-05 RMSDP= 0.326D-04. It= 15 PL= 0.324D-04 DiagD=F ESCF= 4.894398 Diff=-0.791D-06 RMSDP= 0.519D-04. It= 16 PL= 0.741D-05 DiagD=F ESCF= 4.894396 Diff=-0.125D-05 RMSDP= 0.154D-05. It= 17 PL= 0.358D-05 DiagD=F ESCF= 4.894397 Diff= 0.753D-06 RMSDP= 0.878D-06. It= 18 PL= 0.187D-05 DiagD=F ESCF= 4.894397 Diff=-0.587D-09 RMSDP= 0.108D-05. It= 19 PL= 0.112D-06 DiagD=F ESCF= 4.894397 Diff=-0.594D-09 RMSDP= 0.994D-07. Energy= 0.179869307076 NIter= 20. Dipole moment= 0.000000 0.000000 0.389389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041396601 -0.040718848 0.001409644 2 1 0.018416502 0.006595446 -0.012330442 3 1 -0.039911080 -0.003210076 -0.000025486 4 6 -0.004244109 0.053853731 0.021341356 5 1 -0.000819679 -0.000374269 0.023106175 6 1 -0.014838235 -0.016145982 -0.033501248 ------------------------------------------------------------------- Cartesian Forces: Max 0.053853731 RMS 0.024746710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058130845 RMS 0.028372083 Search for a local minimum. Step number 19 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1185675E-02 0.3369535E-02 0.3518807 Update second derivatives using D2CorL and points 18 19 Trust test=-9.19D-01 RLast= 1.65D-01 DXMaxT set to 7.50D-02 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02897630 RMS(Int)= 0.00098158 Iteration 2 RMS(Cart)= 0.00084915 RMS(Int)= 0.00045131 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00045131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12110 -0.00058 0.00000 -0.00050 -0.00050 2.12060 R2 2.06996 -0.00574 0.00000 -0.00494 -0.00494 2.06502 R3 2.70320 -0.04034 0.00000 -0.03470 -0.03470 2.66850 R4 2.12110 -0.00058 0.00000 -0.00050 -0.00050 2.12060 R5 2.06996 -0.00574 0.00000 -0.00494 -0.00494 2.06502 A1 1.95811 0.00838 0.00000 0.00721 0.00653 1.96464 A2 1.86596 0.01152 0.00000 0.00991 0.00937 1.87533 A3 2.17157 0.03444 0.00000 0.02962 0.02914 2.20072 A4 1.86596 0.01152 0.00000 0.00991 0.00937 1.87533 A5 2.17157 0.03444 0.00000 0.02962 0.02914 2.20072 A6 1.95811 0.00838 0.00000 0.00721 0.00653 1.96464 D1 -1.08367 -0.00629 0.00000 -0.00541 -0.00618 -1.08985 D2 1.24439 0.05813 0.00000 0.05000 0.05039 1.29478 D3 1.24439 0.05813 0.00000 0.05000 0.05039 1.29478 Item Value Threshold Converged? Maximum Force 0.058131 0.000450 NO RMS Force 0.028372 0.000300 NO Maximum Displacement 0.056398 0.001800 NO RMS Displacement 0.028848 0.001200 NO Predicted change in Energy=-2.324389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909277 0.825527 -0.037331 2 1 0 -2.536106 1.378902 0.864771 3 1 0 -2.848595 1.422764 -0.950431 4 6 0 -2.517254 -0.523944 0.101586 5 1 0 -1.395437 -0.548781 0.114968 6 1 0 -2.961039 -1.256623 0.780087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122171 0.000000 3 H 1.092761 1.842426 0.000000 4 C 1.412110 2.050276 2.237454 0.000000 5 H 2.050276 2.362053 2.670905 1.122171 0.000000 6 H 2.237454 2.670905 3.191622 1.092761 1.842426 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.706055 -0.085110 2 1 0 -0.554917 1.042540 0.830374 3 1 0 0.851298 1.349780 -0.319712 4 6 0 0.000000 -0.706055 -0.085110 5 1 0 0.554917 -1.042540 0.830374 6 1 0 -0.851298 -1.349780 -0.319712 --------------------------------------------------------------------- Rotational constants (GHZ): 135.4548223 25.7268011 25.3846052 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.9598527781 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.712D+00 DiagD=T ESCF= 6.560241 Diff= 0.222D+01 RMSDP= 0.408D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 4.781394 Diff=-0.178D+01 RMSDP= 0.101D-01. It= 3 PL= 0.145D-01 DiagD=F ESCF= 4.652622 Diff=-0.129D+00 RMSDP= 0.494D-02. It= 4 PL= 0.326D-02 DiagD=F ESCF= 4.632256 Diff=-0.204D-01 RMSDP= 0.859D-03. It= 5 PL= 0.170D-02 DiagD=F ESCF= 4.637741 Diff= 0.549D-02 RMSDP= 0.490D-03. 3-point extrapolation. It= 6 PL= 0.913D-03 DiagD=F ESCF= 4.637559 Diff=-0.182D-03 RMSDP= 0.626D-03. It= 7 PL= 0.491D-02 DiagD=F ESCF= 4.636481 Diff=-0.108D-02 RMSDP= 0.119D-02. It= 8 PL= 0.221D-02 DiagD=F ESCF= 4.638041 Diff= 0.156D-02 RMSDP= 0.702D-03. It= 9 PL= 0.121D-02 DiagD=F ESCF= 4.637669 Diff=-0.373D-03 RMSDP= 0.942D-03. It= 10 PL= 0.531D-04 DiagD=F ESCF= 4.637230 Diff=-0.439D-03 RMSDP= 0.505D-04. It= 11 PL= 0.310D-04 DiagD=F ESCF= 4.637463 Diff= 0.233D-03 RMSDP= 0.303D-04. 3-point extrapolation. It= 12 PL= 0.216D-04 DiagD=F ESCF= 4.637462 Diff=-0.711D-06 RMSDP= 0.508D-04. It= 13 PL= 0.962D-04 DiagD=F ESCF= 4.637461 Diff=-0.990D-06 RMSDP= 0.475D-04. It= 14 PL= 0.348D-04 DiagD=F ESCF= 4.637462 Diff= 0.162D-05 RMSDP= 0.291D-04. It= 15 PL= 0.234D-04 DiagD=F ESCF= 4.637462 Diff=-0.656D-06 RMSDP= 0.512D-04. It= 16 PL= 0.331D-05 DiagD=F ESCF= 4.637461 Diff=-0.122D-05 RMSDP= 0.192D-05. It= 17 PL= 0.116D-05 DiagD=F ESCF= 4.637461 Diff= 0.813D-06 RMSDP= 0.108D-05. 3-point extrapolation. It= 18 PL= 0.499D-06 DiagD=F ESCF= 4.637461 Diff=-0.889D-09 RMSDP= 0.119D-05. It= 19 PL= 0.608D-05 DiagD=F ESCF= 4.637461 Diff=-0.306D-07 RMSDP= 0.515D-05. It= 20 PL= 0.234D-05 DiagD=F ESCF= 4.637461 Diff= 0.407D-07 RMSDP= 0.299D-05. It= 21 PL= 0.152D-05 DiagD=F ESCF= 4.637461 Diff=-0.687D-08 RMSDP= 0.382D-05. It= 22 PL= 0.631D-06 DiagD=F ESCF= 4.637461 Diff=-0.744D-08 RMSDP= 0.254D-06. It= 23 PL= 0.339D-06 DiagD=F ESCF= 4.637461 Diff= 0.376D-08 RMSDP= 0.154D-06. 3-point extrapolation. It= 24 PL= 0.186D-06 DiagD=F ESCF= 4.637461 Diff=-0.189D-10 RMSDP= 0.211D-06. It= 25 PL= 0.859D-06 DiagD=F ESCF= 4.637461 Diff=-0.698D-10 RMSDP= 0.311D-06. It= 26 PL= 0.374D-06 DiagD=F ESCF= 4.637461 Diff= 0.104D-09 RMSDP= 0.192D-06. It= 27 PL= 0.211D-06 DiagD=F ESCF= 4.637461 Diff=-0.280D-10 RMSDP= 0.278D-06. It= 28 PL= 0.254D-07 DiagD=F ESCF= 4.637461 Diff=-0.399D-10 RMSDP= 0.140D-07. Energy= 0.170426904438 NIter= 29. Dipole moment= 0.000000 0.000000 0.347234 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036520719 -0.031602816 0.002385727 2 1 0.019654446 0.007033674 -0.013086219 3 1 -0.039813817 -0.003401356 0.000130598 4 6 -0.000775282 0.044240249 0.019503638 5 1 -0.000817529 -0.000374075 0.024621345 6 1 -0.014768537 -0.015895676 -0.033555090 ------------------------------------------------------------------- Cartesian Forces: Max 0.044240249 RMS 0.022464633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059096732 RMS 0.026998000 Search for a local minimum. Step number 20 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 15 1 -0.2649940E-01 0.1013851 0.2613738 14 1 0.7941787E-03 0.3658610E-02 0.2170712 13 1 0.3868560E-03 0.2561762E-02 0.1510117 12 1 0.9825303E-04 0.1314126E-02 0.7476684E-01 11 1 -0.9751280E-02 0.2985416E-01 0.3266305 10 1 0.8841436E-03 0.2891213E-02 0.3058037 9 1 0.5111456E-03 0.2303964E-02 0.2218549 8 1 0.1832870E-03 0.1226063E-02 0.1494924 6 1 -0.3043823E-03 0.1767649E-02 0.1721962 5 1 0.8502019E-04 0.5957835E-03 0.1427032 4 1 -0.2400566E-04 0.5205350E-03 0.4611729E-01 3 1 -0.2921886E-04 0.4534486E-03 0.6443697E-01 2 1 0.6435174E-04 0.6114834E-03 0.1052387 Update second derivatives using D2CorL and points 7 8 9 10 11 12 13 14 16 17 15 19 18 20 Maximum step size ( 0.075) exceeded in linear search. -- Step size scaled by 0.593 Quartic linear search produced a step of 0.49888. Iteration 1 RMS(Cart)= 0.02558774 RMS(Int)= 0.00043103 Iteration 2 RMS(Cart)= 0.00037789 RMS(Int)= 0.00025410 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00025410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12060 -0.00052 0.01554 0.00000 0.01554 2.13614 R2 2.06502 -0.00418 0.00518 0.00000 0.00518 2.07020 R3 2.66850 -0.03023 -0.01145 0.00000 -0.01145 2.65705 R4 2.12060 -0.00052 0.01554 0.00000 0.01554 2.13614 R5 2.06502 -0.00418 0.00518 0.00000 0.00518 2.07020 A1 1.96464 0.00654 -0.00923 0.00000 -0.00885 1.95579 A2 1.87533 0.01124 -0.03060 0.00000 -0.03029 1.84504 A3 2.20072 0.03080 0.03720 0.00000 0.03747 2.23818 A4 1.87533 0.01124 -0.03060 0.00000 -0.03029 1.84504 A5 2.20072 0.03080 0.03720 0.00000 0.03747 2.23818 A6 1.96464 0.00654 -0.00923 0.00000 -0.00885 1.95579 D1 -1.08985 -0.00585 0.00351 0.00000 0.00394 -1.08591 D2 1.29478 0.05910 -0.00817 0.00000 -0.00839 1.28639 D3 1.29478 0.05910 -0.00817 0.00000 -0.00839 1.28639 Item Value Threshold Converged? Maximum Force 0.059097 0.000450 NO RMS Force 0.026998 0.000300 NO Maximum Displacement 0.044514 0.001800 NO RMS Displacement 0.025601 0.001200 NO Predicted change in Energy=-5.541529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910441 0.820297 -0.052932 2 1 0 -2.519290 1.358761 0.860770 3 1 0 -2.847008 1.439839 -0.954191 4 6 0 -2.532846 -0.524638 0.106927 5 1 0 -1.402592 -0.525226 0.124884 6 1 0 -2.955531 -1.271190 0.788192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.130396 0.000000 3 H 1.095502 1.846093 0.000000 4 C 1.406052 2.028708 2.254737 0.000000 5 H 2.028708 2.310400 2.666874 1.130396 0.000000 6 H 2.254737 2.666874 3.224493 1.095502 1.846093 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.703026 -0.088958 2 1 0 -0.562214 1.009159 0.842703 3 1 0 0.831855 1.381071 -0.308953 4 6 0 0.000000 -0.703026 -0.088958 5 1 0 0.562214 -1.009159 0.842703 6 1 0 -0.831855 -1.381071 -0.308953 --------------------------------------------------------------------- Rotational constants (GHZ): 135.8999344 25.7586306 25.5356466 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 18.9587641654 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.712D+00 DiagD=T ESCF= 6.554972 Diff= 0.222D+01 RMSDP= 0.408D+00. It= 2 PL= 0.528D-01 DiagD=T ESCF= 4.769307 Diff=-0.179D+01 RMSDP= 0.102D-01. It= 3 PL= 0.151D-01 DiagD=F ESCF= 4.638356 Diff=-0.131D+00 RMSDP= 0.507D-02. It= 4 PL= 0.310D-02 DiagD=F ESCF= 4.616839 Diff=-0.215D-01 RMSDP= 0.890D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= 4.622762 Diff= 0.592D-02 RMSDP= 0.510D-03. 3-point extrapolation. It= 6 PL= 0.851D-03 DiagD=F ESCF= 4.622565 Diff=-0.197D-03 RMSDP= 0.661D-03. It= 7 PL= 0.439D-02 DiagD=F ESCF= 4.621524 Diff=-0.104D-02 RMSDP= 0.119D-02. It= 8 PL= 0.198D-02 DiagD=F ESCF= 4.623042 Diff= 0.152D-02 RMSDP= 0.704D-03. It= 9 PL= 0.107D-02 DiagD=F ESCF= 4.622668 Diff=-0.374D-03 RMSDP= 0.960D-03. It= 10 PL= 0.598D-04 DiagD=F ESCF= 4.622218 Diff=-0.450D-03 RMSDP= 0.465D-04. It= 11 PL= 0.386D-04 DiagD=F ESCF= 4.622460 Diff= 0.242D-03 RMSDP= 0.292D-04. 3-point extrapolation. It= 12 PL= 0.237D-04 DiagD=F ESCF= 4.622459 Diff=-0.639D-06 RMSDP= 0.450D-04. It= 13 PL= 0.104D-03 DiagD=F ESCF= 4.622458 Diff=-0.125D-05 RMSDP= 0.503D-04. It= 14 PL= 0.403D-04 DiagD=F ESCF= 4.622460 Diff= 0.198D-05 RMSDP= 0.302D-04. It= 15 PL= 0.263D-04 DiagD=F ESCF= 4.622459 Diff=-0.689D-06 RMSDP= 0.503D-04. It= 16 PL= 0.479D-05 DiagD=F ESCF= 4.622458 Diff=-0.116D-05 RMSDP= 0.154D-05. It= 17 PL= 0.193D-05 DiagD=F ESCF= 4.622459 Diff= 0.745D-06 RMSDP= 0.732D-06. It= 18 PL= 0.878D-06 DiagD=F ESCF= 4.622459 Diff=-0.407D-09 RMSDP= 0.738D-06. It= 19 PL= 0.118D-06 DiagD=F ESCF= 4.622459 Diff=-0.292D-09 RMSDP= 0.866D-07. Energy= 0.169875555211 NIter= 20. Dipole moment= 0.000000 0.000000 0.348325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035777382 -0.027554362 0.005471191 2 1 0.018052708 0.006728086 -0.016206723 3 1 -0.039100165 -0.005605930 0.001941656 4 6 0.003404612 0.041406755 0.018522612 5 1 -0.004043403 -0.001775240 0.024785574 6 1 -0.014091135 -0.013199308 -0.034514310 ------------------------------------------------------------------- Cartesian Forces: Max 0.041406755 RMS 0.021774201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057540937 RMS 0.026096053 Search for a local minimum. Step number 21 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.6513834E-05 0.6483818E-04 0.1004629 Update second derivatives using D2CorL and points 20 21 RFO step: Lambda= 2.98620341D-02. Quartic linear search produced a step of 0.67841. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.087 Iteration 1 RMS(Cart)= 0.03606035 RMS(Int)= 0.00142900 Iteration 2 RMS(Cart)= 0.00122809 RMS(Int)= 0.00059929 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00059929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13614 -0.00365 0.01054 -0.01039 0.00015 2.13629 R2 2.07020 -0.00703 0.00351 -0.00313 0.00039 2.07059 R3 2.65705 -0.02824 -0.00777 -0.03001 -0.03777 2.61928 R4 2.13614 -0.00365 0.01054 -0.01039 0.00015 2.13629 R5 2.07020 -0.00703 0.00351 -0.00313 0.00039 2.07059 A1 1.95579 0.00486 -0.00600 0.01389 0.00698 1.96277 A2 1.84504 0.01373 -0.02055 0.02811 0.00679 1.85183 A3 2.23818 0.02779 0.02542 0.01065 0.03539 2.27358 A4 1.84504 0.01373 -0.02055 0.02811 0.00679 1.85183 A5 2.23818 0.02779 0.02542 0.01065 0.03539 2.27358 A6 1.95579 0.00486 -0.00600 0.01389 0.00698 1.96277 D1 -1.08591 -0.00443 0.00267 -0.00246 -0.00071 -1.08662 D2 1.28639 0.05754 -0.00569 0.07500 0.06977 1.35616 D3 1.28639 0.05754 -0.00569 0.07500 0.06977 1.35616 Item Value Threshold Converged? Maximum Force 0.057541 0.000450 NO RMS Force 0.026096 0.000300 NO Maximum Displacement 0.070470 0.001800 NO RMS Displacement 0.035922 0.001200 NO Predicted change in Energy=-1.095192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887730 0.816109 -0.053058 2 1 0 -2.499574 1.370254 0.852612 3 1 0 -2.884299 1.436202 -0.956411 4 6 0 -2.527352 -0.510478 0.124325 5 1 0 -1.397264 -0.527864 0.148379 6 1 0 -2.971489 -1.286378 0.757804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.130478 0.000000 3 H 1.095707 1.850656 0.000000 4 C 1.386063 2.017010 2.254986 0.000000 5 H 2.017010 2.305186 2.699887 1.130478 0.000000 6 H 2.254986 2.699887 3.218474 1.095707 1.850656 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.693031 -0.082481 2 1 0 -0.561499 1.006574 0.847245 3 1 0 0.791324 1.401232 -0.352356 4 6 0 0.000000 -0.693031 -0.082481 5 1 0 0.561499 -1.006574 0.847245 6 1 0 -0.791324 -1.401232 -0.352356 --------------------------------------------------------------------- Rotational constants (GHZ): 138.5648881 26.0175139 26.0111189 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 19.0510699860 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.706D+00 DiagD=T ESCF= 6.250227 Diff= 0.191D+01 RMSDP= 0.408D+00. It= 2 PL= 0.512D-01 DiagD=T ESCF= 4.469189 Diff=-0.178D+01 RMSDP= 0.101D-01. It= 3 PL= 0.141D-01 DiagD=F ESCF= 4.340785 Diff=-0.128D+00 RMSDP= 0.487D-02. It= 4 PL= 0.321D-02 DiagD=F ESCF= 4.320930 Diff=-0.199D-01 RMSDP= 0.814D-03. It= 5 PL= 0.166D-02 DiagD=F ESCF= 4.326230 Diff= 0.530D-02 RMSDP= 0.454D-03. 3-point extrapolation. It= 6 PL= 0.875D-03 DiagD=F ESCF= 4.326076 Diff=-0.155D-03 RMSDP= 0.549D-03. It= 7 PL= 0.561D-02 DiagD=F ESCF= 4.324589 Diff=-0.149D-02 RMSDP= 0.134D-02. It= 8 PL= 0.258D-02 DiagD=F ESCF= 4.326675 Diff= 0.209D-02 RMSDP= 0.772D-03. It= 9 PL= 0.139D-02 DiagD=F ESCF= 4.326228 Diff=-0.447D-03 RMSDP= 0.977D-03. It= 10 PL= 0.371D-04 DiagD=F ESCF= 4.325755 Diff=-0.473D-03 RMSDP= 0.487D-04. It= 11 PL= 0.242D-04 DiagD=F ESCF= 4.326000 Diff= 0.245D-03 RMSDP= 0.277D-04. 3-point extrapolation. It= 12 PL= 0.177D-04 DiagD=F ESCF= 4.326000 Diff=-0.601D-06 RMSDP= 0.454D-04. It= 13 PL= 0.826D-04 DiagD=F ESCF= 4.325999 Diff=-0.892D-06 RMSDP= 0.449D-04. It= 14 PL= 0.301D-04 DiagD=F ESCF= 4.326000 Diff= 0.144D-05 RMSDP= 0.268D-04. It= 15 PL= 0.200D-04 DiagD=F ESCF= 4.326000 Diff=-0.561D-06 RMSDP= 0.455D-04. It= 16 PL= 0.253D-05 DiagD=F ESCF= 4.325999 Diff=-0.968D-06 RMSDP= 0.247D-05. It= 17 PL= 0.108D-05 DiagD=F ESCF= 4.325999 Diff= 0.656D-06 RMSDP= 0.144D-05. 3-point extrapolation. It= 18 PL= 0.609D-06 DiagD=F ESCF= 4.325999 Diff=-0.161D-08 RMSDP= 0.191D-05. It= 19 PL= 0.387D-05 DiagD=F ESCF= 4.325999 Diff=-0.720D-08 RMSDP= 0.325D-05. It= 20 PL= 0.145D-05 DiagD=F ESCF= 4.325999 Diff= 0.106D-07 RMSDP= 0.189D-05. It= 21 PL= 0.103D-05 DiagD=F ESCF= 4.325999 Diff=-0.276D-08 RMSDP= 0.313D-05. It= 22 PL= 0.266D-06 DiagD=F ESCF= 4.325999 Diff=-0.450D-08 RMSDP= 0.208D-06. It= 23 PL= 0.117D-06 DiagD=F ESCF= 4.325999 Diff= 0.307D-08 RMSDP= 0.117D-06. It= 24 PL= 0.540D-07 DiagD=F ESCF= 4.325999 Diff=-0.978D-11 RMSDP= 0.115D-06. It= 25 PL= 0.166D-07 DiagD=F ESCF= 4.325999 Diff=-0.805D-11 RMSDP= 0.182D-07. Energy= 0.158980662004 NIter= 26. Dipole moment= 0.000000 0.000000 0.298183 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029982404 -0.014891226 0.004684300 2 1 0.018902590 0.007313641 -0.017360247 3 1 -0.038433709 -0.006908585 0.003972279 4 6 0.006799670 0.027895151 0.017839867 5 1 -0.004425923 -0.002195564 0.026225296 6 1 -0.012825032 -0.011213417 -0.035361496 ------------------------------------------------------------------- Cartesian Forces: Max 0.038433709 RMS 0.019423550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057595345 RMS 0.024549320 Search for a local minimum. Step number 22 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1567329E-03 0.1253321E-02 0.1250541 Update second derivatives using D2CorL and points 21 22 Trust test= 9.95D-01 RLast= 1.18D-01 DXMaxT set to 1.06D-01 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.450 Quartic linear search produced a step of 0.90098. Iteration 1 RMS(Cart)= 0.03141242 RMS(Int)= 0.00152775 Iteration 2 RMS(Cart)= 0.00101106 RMS(Int)= 0.00114486 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00114486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13629 -0.00383 0.00014 0.00000 0.00014 2.13643 R2 2.07059 -0.00731 0.00035 0.00000 0.00035 2.07094 R3 2.61928 -0.01547 -0.03403 0.00000 -0.03403 2.58524 R4 2.13629 -0.00383 0.00014 0.00000 0.00014 2.13643 R5 2.07059 -0.00731 0.00035 0.00000 0.00035 2.07094 A1 1.96277 0.00249 0.00628 0.00000 0.00454 1.96731 A2 1.85183 0.01405 0.00612 0.00000 0.00459 1.85642 A3 2.27358 0.02246 0.03189 0.00000 0.03051 2.30409 A4 1.85183 0.01405 0.00612 0.00000 0.00459 1.85642 A5 2.27358 0.02246 0.03189 0.00000 0.03051 2.30409 A6 1.96277 0.00249 0.00628 0.00000 0.00454 1.96731 D1 -1.08662 -0.00334 -0.00064 0.00000 -0.00224 -1.08886 D2 1.35616 0.05760 0.06286 0.00000 0.06366 1.41982 D3 1.35616 0.05760 0.06286 0.00000 0.06366 1.41982 Item Value Threshold Converged? Maximum Force 0.057595 0.000450 NO RMS Force 0.024549 0.000300 NO Maximum Displacement 0.060674 0.001800 NO RMS Displacement 0.031254 0.001200 NO Predicted change in Energy=-9.040927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.867686 0.811928 -0.053985 2 1 0 -2.482135 1.379086 0.844808 3 1 0 -2.916406 1.431644 -0.956513 4 6 0 -2.523398 -0.497814 0.139947 5 1 0 -1.393659 -0.529256 0.169070 6 1 0 -2.984423 -1.297745 0.730324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.130551 0.000000 3 H 1.095892 1.853675 0.000000 4 C 1.368053 2.005314 2.253772 0.000000 5 H 2.005314 2.298515 2.725954 1.130551 0.000000 6 H 2.253772 2.725954 3.209300 1.095892 1.853675 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.684026 -0.076971 2 1 0 -0.561823 1.002571 0.850947 3 1 0 0.752007 1.417529 -0.389123 4 6 0 0.000000 -0.684026 -0.076971 5 1 0 0.561823 -1.002571 0.850947 6 1 0 -0.752007 -1.417529 -0.389123 --------------------------------------------------------------------- Rotational constants (GHZ): 140.8820001 26.4849178 26.2555257 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 19.1403024331 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) Virtual (A) (B) (A) (B) (A) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.701D+00 DiagD=T ESCF= 6.011040 Diff= 0.167D+01 RMSDP= 0.408D+00. It= 2 PL= 0.512D-01 DiagD=T ESCF= 4.224140 Diff=-0.179D+01 RMSDP= 0.100D-01. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.096423 Diff=-0.128D+00 RMSDP= 0.473D-02. It= 4 PL= 0.315D-02 DiagD=F ESCF= 4.077296 Diff=-0.191D-01 RMSDP= 0.750D-03. It= 5 PL= 0.161D-02 DiagD=F ESCF= 4.082435 Diff= 0.514D-02 RMSDP= 0.411D-03. 3-point extrapolation. It= 6 PL= 0.841D-03 DiagD=F ESCF= 4.082308 Diff=-0.127D-03 RMSDP= 0.481D-03. It= 7 PL= 0.619D-02 DiagD=F ESCF= 4.080572 Diff=-0.174D-02 RMSDP= 0.141D-02. It= 8 PL= 0.289D-02 DiagD=F ESCF= 4.082962 Diff= 0.239D-02 RMSDP= 0.800D-03. It= 9 PL= 0.154D-02 DiagD=F ESCF= 4.082483 Diff=-0.480D-03 RMSDP= 0.979D-03. It= 10 PL= 0.372D-04 DiagD=F ESCF= 4.082007 Diff=-0.476D-03 RMSDP= 0.484D-04. It= 11 PL= 0.219D-04 DiagD=F ESCF= 4.082250 Diff= 0.243D-03 RMSDP= 0.272D-04. 3-point extrapolation. It= 12 PL= 0.163D-04 DiagD=F ESCF= 4.082249 Diff=-0.581D-06 RMSDP= 0.437D-04. It= 13 PL= 0.780D-04 DiagD=F ESCF= 4.082248 Diff=-0.926D-06 RMSDP= 0.454D-04. It= 14 PL= 0.286D-04 DiagD=F ESCF= 4.082250 Diff= 0.148D-05 RMSDP= 0.266D-04. It= 15 PL= 0.189D-04 DiagD=F ESCF= 4.082249 Diff=-0.557D-06 RMSDP= 0.439D-04. It= 16 PL= 0.247D-05 DiagD=F ESCF= 4.082248 Diff=-0.903D-06 RMSDP= 0.260D-05. It= 17 PL= 0.106D-05 DiagD=F ESCF= 4.082249 Diff= 0.610D-06 RMSDP= 0.149D-05. 3-point extrapolation. It= 18 PL= 0.623D-06 DiagD=F ESCF= 4.082249 Diff=-0.174D-08 RMSDP= 0.210D-05. It= 19 PL= 0.361D-05 DiagD=F ESCF= 4.082249 Diff=-0.542D-08 RMSDP= 0.305D-05. It= 20 PL= 0.135D-05 DiagD=F ESCF= 4.082249 Diff= 0.815D-08 RMSDP= 0.175D-05. It= 21 PL= 0.949D-06 DiagD=F ESCF= 4.082249 Diff=-0.239D-08 RMSDP= 0.293D-05. It= 22 PL= 0.244D-06 DiagD=F ESCF= 4.082249 Diff=-0.392D-08 RMSDP= 0.232D-06. It= 23 PL= 0.106D-06 DiagD=F ESCF= 4.082249 Diff= 0.274D-08 RMSDP= 0.131D-06. It= 24 PL= 0.585D-07 DiagD=F ESCF= 4.082249 Diff=-0.125D-10 RMSDP= 0.174D-06. It= 25 PL= 0.292D-07 DiagD=F ESCF= 4.082249 Diff=-0.149D-10 RMSDP= 0.863D-08. Energy= 0.150022823242 NIter= 26. Dipole moment= 0.000000 0.000000 0.256499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024079121 -0.001381292 0.003490212 2 1 0.019583775 0.007955789 -0.018258158 3 1 -0.037576154 -0.007850774 0.005565103 4 6 0.010225319 0.013509275 0.017516732 5 1 -0.004629293 -0.002668785 0.027415805 6 1 -0.011682768 -0.009564212 -0.035729695 ------------------------------------------------------------------- Cartesian Forces: Max 0.037576154 RMS 0.017884335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057028770 RMS 0.023404994 Search for a local minimum. Step number 23 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1985134E-03 0.4025897E-03 0.4930912 Update second derivatives using D2CorL and points 22 23 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.501 Quartic linear search produced a step of 1.00160. Iteration 1 RMS(Cart)= 0.03032974 RMS(Int)= 0.00146527 Iteration 2 RMS(Cart)= 0.00100157 RMS(Int)= 0.00109464 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00109464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13643 -0.00385 0.00014 0.00000 0.00014 2.13657 R2 2.07094 -0.00735 0.00035 0.00000 0.00035 2.07129 R3 2.58524 -0.00145 -0.03409 0.00000 -0.03409 2.55116 R4 2.13643 -0.00385 0.00014 0.00000 0.00014 2.13657 R5 2.07094 -0.00735 0.00035 0.00000 0.00035 2.07129 A1 1.96731 0.00045 0.00455 0.00000 0.00288 1.97019 A2 1.85642 0.01456 0.00460 0.00000 0.00308 1.85950 A3 2.30409 0.01728 0.03056 0.00000 0.02917 2.33326 A4 1.85642 0.01456 0.00460 0.00000 0.00308 1.85950 A5 2.30409 0.01728 0.03056 0.00000 0.02917 2.33326 A6 1.96731 0.00045 0.00455 0.00000 0.00288 1.97019 D1 -1.08886 -0.00176 -0.00224 0.00000 -0.00359 -1.09244 D2 1.41982 0.05703 0.06376 0.00000 0.06443 1.48425 D3 1.41982 0.05703 0.06376 0.00000 0.06443 1.48425 Item Value Threshold Converged? Maximum Force 0.057029 0.000450 NO RMS Force 0.023405 0.000300 NO Maximum Displacement 0.057670 0.001800 NO RMS Displacement 0.030166 0.001200 NO Predicted change in Energy=-8.071081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848147 0.807288 -0.055690 2 1 0 -2.465027 1.386378 0.836603 3 1 0 -2.946924 1.426119 -0.954954 4 6 0 -2.520464 -0.485228 0.155414 5 1 0 -1.391218 -0.529637 0.189245 6 1 0 -2.995928 -1.307076 0.703031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.130625 0.000000 3 H 1.096077 1.855662 0.000000 4 C 1.350014 1.992486 2.251228 0.000000 5 H 1.992486 2.289814 2.748525 1.130625 0.000000 6 H 2.251228 2.748525 3.197134 1.096077 1.855662 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.675007 -0.071810 2 1 0 -0.563010 0.996911 0.854316 3 1 0 0.710334 1.432076 -0.423457 4 6 0 0.000000 -0.675007 -0.071810 5 1 0 0.563010 -0.996911 0.854316 6 1 0 -0.710334 -1.432076 -0.423457 --------------------------------------------------------------------- Rotational constants (GHZ): 143.1011366 26.9849401 26.5192294 Standard basis: VSTO-3G (5D, 7F) There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 12 basis functions, 36 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 19.2355204237 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) Virtual (A) (B) (A) (B) (A) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 6 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.697D+00 DiagD=T ESCF= 5.798862 Diff= 0.146D+01 RMSDP= 0.408D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 4.005935 Diff=-0.179D+01 RMSDP= 0.998D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.878609 Diff=-0.127D+00 RMSDP= 0.464D-02. It= 4 PL= 0.309D-02 DiagD=F ESCF= 3.859964 Diff=-0.186D-01 RMSDP= 0.711D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= 3.864966 Diff= 0.500D-02 RMSDP= 0.384D-03. 3-point extrapolation. It= 6 PL= 0.811D-03 DiagD=F ESCF= 3.864855 Diff=-0.111D-03 RMSDP= 0.438D-03. It= 7 PL= 0.694D-02 DiagD=F ESCF= 3.862686 Diff=-0.217D-02 RMSDP= 0.156D-02. It= 8 PL= 0.327D-02 DiagD=F ESCF= 3.865624 Diff= 0.294D-02 RMSDP= 0.864D-03. It= 9 PL= 0.172D-02 DiagD=F ESCF= 3.865066 Diff=-0.559D-03 RMSDP= 0.103D-02. It= 10 PL= 0.342D-04 DiagD=F ESCF= 3.864541 Diff=-0.524D-03 RMSDP= 0.485D-04. It= 11 PL= 0.194D-04 DiagD=F ESCF= 3.864806 Diff= 0.265D-03 RMSDP= 0.268D-04. 3-point extrapolation. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.864806 Diff=-0.566D-06 RMSDP= 0.421D-04. It= 13 PL= 0.775D-04 DiagD=F ESCF= 3.864805 Diff=-0.976D-06 RMSDP= 0.464D-04. It= 14 PL= 0.284D-04 DiagD=F ESCF= 3.864806 Diff= 0.154D-05 RMSDP= 0.267D-04. It= 15 PL= 0.191D-04 DiagD=F ESCF= 3.864806 Diff=-0.558D-06 RMSDP= 0.424D-04. It= 16 PL= 0.229D-05 DiagD=F ESCF= 3.864805 Diff=-0.840D-06 RMSDP= 0.277D-05. It= 17 PL= 0.973D-06 DiagD=F ESCF= 3.864806 Diff= 0.566D-06 RMSDP= 0.157D-05. 3-point extrapolation. It= 18 PL= 0.670D-06 DiagD=F ESCF= 3.864806 Diff=-0.192D-08 RMSDP= 0.227D-05. It= 19 PL= 0.395D-05 DiagD=F ESCF= 3.864806 Diff=-0.500D-08 RMSDP= 0.307D-05. It= 20 PL= 0.143D-05 DiagD=F ESCF= 3.864806 Diff= 0.760D-08 RMSDP= 0.174D-05. It= 21 PL= 0.105D-05 DiagD=F ESCF= 3.864806 Diff=-0.236D-08 RMSDP= 0.285D-05. It= 22 PL= 0.215D-06 DiagD=F ESCF= 3.864806 Diff=-0.369D-08 RMSDP= 0.236D-06. 4-point extrapolation. It= 23 PL= 0.902D-07 DiagD=F ESCF= 3.864806 Diff= 0.257D-08 RMSDP= 0.132D-06. It= 24 PL= 0.617D-07 DiagD=F ESCF= 3.864806 Diff=-0.926D-10 RMSDP= 0.276D-06. It= 25 PL= 0.621D-07 DiagD=F ESCF= 3.864806 Diff= 0.403D-10 RMSDP= 0.717D-07. Energy= 0.142031771410 NIter= 26. Dipole moment= 0.000000 0.000000 0.218737 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017545593 0.014296307 0.001725287 2 1 0.020209476 0.008717325 -0.019017819 3 1 -0.036495583 -0.008595769 0.006911891 4 6 0.013996611 -0.003144885 0.017590152 5 1 -0.004682000 -0.003227745 0.028526350 6 1 -0.010574098 -0.008045233 -0.035735861 ------------------------------------------------------------------- Cartesian Forces: Max 0.036495583 RMS 0.017685179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055850172 RMS 0.022918863 Search for a local minimum. Step number 24 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1924458E-03 0.4012259E-03 0.4796444 Update second derivatives using D2CorL and points 23 24 Maximum step size ( 0.106) exceeded in linear search. -- Step size scaled by 0.501 Quartic linear search produced a step of 1.00149. Iteration 1 RMS(Cart)= 0.02917434 RMS(Int)= 0.00143855 Iteration 2 RMS(Cart)= 0.00099647 RMS(Int)= 0.00109098 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00109098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13657 -0.00370 0.00014 0.00000 0.00014 2.13671 R2 2.07129 -0.00723 0.00035 0.00000 0.00035 2.07164 R3 2.55116 0.01512 -0.03414 0.00000 -0.03414 2.51702 R4 2.13657 -0.00370 0.00014 0.00000 0.00014 2.13671 R5 2.07129 -0.00723 0.00035 0.00000 0.00035 2.07164 A1 1.97019 -0.00144 0.00288 0.00000 0.00121 1.97140 A2 1.85950 0.01534 0.00308 0.00000 0.00153 1.86103 A3 2.33326 0.01183 0.02922 0.00000 0.02777 2.36103 A4 1.85950 0.01534 0.00308 0.00000 0.00153 1.86103 A5 2.33326 0.01183 0.02922 0.00000 0.02777 2.36103 A6 1.97019 -0.00144 0.00288 0.00000 0.00121 1.97140 D1 -1.09244 0.00047 -0.00359 0.00000 -0.00475 -1.09720 D2 1.48425 0.05585 0.06453 0.00000 0.06511 1.54936 D3 1.48425 0.05585 0.06453 0.00000 0.06511 1.54936 Item Value Threshold Converged? Maximum Force 0.055850 0.000450 NO RMS Force 0.022919 0.000300 NO Maximum Displacement 0.054295 0.001800 NO RMS Displacement 0.029004 0.001200 NO Predicted change in Energy=-6.935836D-03 Optimization stopped. -- Number of steps exceeded, NStep= 24 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1307 -DE/DX = -0.0037 ! ! R2 R(1,3) 1.0963 -DE/DX = -0.0072 ! ! R3 R(1,4) 1.3319 -DE/DX = 0.0151 ! ! R4 R(4,5) 1.1307 -DE/DX = -0.0037 ! ! R5 R(4,6) 1.0963 -DE/DX = -0.0072 ! ! A1 A(2,1,3) 112.9528 -DE/DX = -0.0014 ! ! A2 A(2,1,4) 106.6293 -DE/DX = 0.0153 ! ! A3 A(3,1,4) 135.2771 -DE/DX = 0.0118 ! ! A4 A(1,4,5) 106.6293 -DE/DX = 0.0153 ! ! A5 A(1,4,6) 135.2771 -DE/DX = 0.0118 ! ! A6 A(5,4,6) 112.9528 -DE/DX = -0.0014 ! ! D1 D(2,1,4,5) -62.8648 -DE/DX = 0.0005 ! ! D2 D(2,1,4,6) 88.7719 -DE/DX = 0.0559 ! ! D3 D(3,1,4,5) 88.7719 -DE/DX = 0.0559 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848147 0.807288 -0.055690 2 1 0 -2.465027 1.386378 0.836603 3 1 0 -2.946924 1.426119 -0.954954 4 6 0 -2.520464 -0.485228 0.155414 5 1 0 -1.391218 -0.529637 0.189245 6 1 0 -2.995928 -1.307076 0.703031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.130625 0.000000 3 H 1.096077 1.855662 0.000000 4 C 1.350014 1.992486 2.251228 0.000000 5 H 1.992486 2.289814 2.748525 1.130625 0.000000 6 H 2.251228 2.748525 3.197134 1.096077 1.855662 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.675007 -0.071810 2 1 0 -0.563010 0.996911 0.854316 3 1 0 0.710334 1.432076 -0.423457 4 6 0 0.000000 -0.675007 -0.071810 5 1 0 0.563010 -0.996911 0.854316 6 1 0 -0.710334 -1.432076 -0.423457 --------------------------------------------------------------------- Rotational constants (GHZ): 143.1011366 26.9849401 26.5192294 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) Virtual (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.20367 -0.79515 -0.53042 -0.51851 -0.50687 Alpha occ. eigenvalues -- -0.29470 Alpha virt. eigenvalues -- -0.00869 0.15039 0.16289 0.17375 0.18898 Alpha virt. eigenvalues -- 0.21369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.238612 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.923609 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.837779 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.238612 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.923609 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837779 Mulliken atomic charges: 1 1 C -0.238612 2 H 0.076391 3 H 0.162221 4 C -0.238612 5 H 0.076391 6 H 0.162221 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Wed Feb 16 20:26:26 2011. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1